Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Weiliang Ma [verfasserIn] Marie-Christine Record [verfasserIn] Jing Tian [verfasserIn] Pascal Boulet [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM

Übergeordnetes Werk:	In: Materials - MDPI AG, 2009, 14(2021), 15, p 4086
Übergeordnetes Werk:	volume:14 ; year:2021 ; number:15, p 4086

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/ma14154086

Katalog-ID:	DOAJ005527694

Internformat


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520			\|a Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains.
650		4	\|a thermoelectricity
650		4	\|a biaxial tensile and compressive strains
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653		0	\|a Engineering (General). Civil engineering (General)
653		0	\|a Microscopy
653		0	\|a Descriptive and experimental mechanics
700	0		\|a Marie-Christine Record \|e verfasserin \|4 aut
700	0		\|a Jing Tian \|e verfasserin \|4 aut
700	0		\|a Pascal Boulet \|e verfasserin \|4 aut
773	0	8	\|i In \|t Materials \|d MDPI AG, 2009 \|g 14(2021), 15, p 4086 \|w (DE-627)595712649 \|w (DE-600)2487261-1 \|x 19961944 \|7 nnns
773	1	8	\|g volume:14 \|g year:2021 \|g number:15, p 4086
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856	4	0	\|u https://www.mdpi.com/1996-1944/14/15/4086 \|z kostenfrei
856	4	2	\|u https://doaj.org/toc/1996-1944 \|y Journal toc \|z kostenfrei
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Indexfelder

author_variant	w m wm m c r mcr j t jt p b pb
matchkey_str	article:19961944:2021----::tanfetotelcrncntemeetipoeteonbebsbsb
hierarchy_sort_str	2021
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publishDate	2021
allfields	10.3390/ma14154086 doi (DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Weiliang Ma verfasserin aut Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains. thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Marie-Christine Record verfasserin aut Jing Tian verfasserin aut Pascal Boulet verfasserin aut In Materials MDPI AG, 2009 14(2021), 15, p 4086 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:14 year:2021 number:15, p 4086 https://doi.org/10.3390/ma14154086 kostenfrei https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f kostenfrei https://www.mdpi.com/1996-1944/14/15/4086 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 14 2021 15, p 4086
spelling	10.3390/ma14154086 doi (DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Weiliang Ma verfasserin aut Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains. thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Marie-Christine Record verfasserin aut Jing Tian verfasserin aut Pascal Boulet verfasserin aut In Materials MDPI AG, 2009 14(2021), 15, p 4086 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:14 year:2021 number:15, p 4086 https://doi.org/10.3390/ma14154086 kostenfrei https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f kostenfrei https://www.mdpi.com/1996-1944/14/15/4086 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 14 2021 15, p 4086
allfields_unstemmed	10.3390/ma14154086 doi (DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Weiliang Ma verfasserin aut Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains. thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Marie-Christine Record verfasserin aut Jing Tian verfasserin aut Pascal Boulet verfasserin aut In Materials MDPI AG, 2009 14(2021), 15, p 4086 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:14 year:2021 number:15, p 4086 https://doi.org/10.3390/ma14154086 kostenfrei https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f kostenfrei https://www.mdpi.com/1996-1944/14/15/4086 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 14 2021 15, p 4086
allfieldsGer	10.3390/ma14154086 doi (DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Weiliang Ma verfasserin aut Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains. thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Marie-Christine Record verfasserin aut Jing Tian verfasserin aut Pascal Boulet verfasserin aut In Materials MDPI AG, 2009 14(2021), 15, p 4086 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:14 year:2021 number:15, p 4086 https://doi.org/10.3390/ma14154086 kostenfrei https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f kostenfrei https://www.mdpi.com/1996-1944/14/15/4086 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 14 2021 15, p 4086
allfieldsSound	10.3390/ma14154086 doi (DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Weiliang Ma verfasserin aut Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains. thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Marie-Christine Record verfasserin aut Jing Tian verfasserin aut Pascal Boulet verfasserin aut In Materials MDPI AG, 2009 14(2021), 15, p 4086 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:14 year:2021 number:15, p 4086 https://doi.org/10.3390/ma14154086 kostenfrei https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f kostenfrei https://www.mdpi.com/1996-1944/14/15/4086 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 14 2021 15, p 4086
language	English
source	In Materials 14(2021), 15, p 4086 volume:14 year:2021 number:15, p 4086
sourceStr	In Materials 14(2021), 15, p 4086 volume:14 year:2021 number:15, p 4086
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics
isfreeaccess_bool	true
container_title	Materials
authorswithroles_txt_mv	Weiliang Ma @@aut@@ Marie-Christine Record @@aut@@ Jing Tian @@aut@@ Pascal Boulet @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	595712649
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fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">DOAJ005527694</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412164851.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230225s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/ma14154086</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ005527694</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TK1-9971</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TA1-2040</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">QH201-278.5</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">QC120-168.85</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Weiliang Ma</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. 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callnumber-first	T - Technology
author	Weiliang Ma
spellingShingle	Weiliang Ma misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc thermoelectricity misc biaxial tensile and compressive strains misc density functional theory misc QTAIM misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds
authorStr	Weiliang Ma
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topic_title	TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds thermoelectricity biaxial tensile and compressive strains density functional theory QTAIM
topic	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc thermoelectricity misc biaxial tensile and compressive strains misc density functional theory misc QTAIM misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics
topic_unstemmed	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc thermoelectricity misc biaxial tensile and compressive strains misc density functional theory misc QTAIM misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics
topic_browse	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc thermoelectricity misc biaxial tensile and compressive strains misc density functional theory misc QTAIM misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics
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title	Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds
ctrlnum	(DE-627)DOAJ005527694 (DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f
title_full	Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds
author_sort	Weiliang Ma
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author_browse	Weiliang Ma Marie-Christine Record Jing Tian Pascal Boulet
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doi_str_mv	10.3390/ma14154086
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title_sort	strain effects on the electronic and thermoelectric properties of n(pbte)-m(bi<sub<2</sub<te<sub<3</sub<) system compounds
callnumber	TK1-9971
title_auth	Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds
abstract	Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains.
abstractGer	Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains.
abstract_unstemmed	Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. This study shows that the TE performance of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) compounds is modified under strains.
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container_issue	15, p 4086
title_short	Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds
url	https://doi.org/10.3390/ma14154086 https://doaj.org/article/aeeb9eb15c4e4ca7b4ecf3b52f38589f https://www.mdpi.com/1996-1944/14/15/4086 https://doaj.org/toc/1996-1944
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author2	Marie-Christine Record Jing Tian Pascal Boulet
author2Str	Marie-Christine Record Jing Tian Pascal Boulet
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doi_str	10.3390/ma14154086
callnumber-a	TK1-9971
up_date	2024-07-03T15:33:49.937Z
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fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">DOAJ005527694</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412164851.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230225s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/ma14154086</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ005527694</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJaeeb9eb15c4e4ca7b4ecf3b52f38589f</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TK1-9971</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TA1-2040</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">QH201-278.5</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">QC120-168.85</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Weiliang Ma</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub<2</sub<Te<sub<3</sub<) System Compounds</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<. All the fully relaxed Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula< compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for <i<p</i<-type Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<, PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<7</mn<</msub<</semantics<</math<</inline-formula< and Pb<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<5</mn<</msub<</semantics<</math<</inline-formula<, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<3</mn<</msub<</semantics<</math<</inline-formula< and PbBi<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<2</mn<</msub<</semantics<</math<</inline-formula<Te<inline-formula<<math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"<<semantics<<msub<<mrow<</mrow<<mn<4</mn<</msub<</semantics<</math<</inline-formula<. 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