Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains

This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile s...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Pingping Jiang [verfasserIn] Pascal Boulet [verfasserIn] Marie-Christine Record [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship

Übergeordnetes Werk:	In: Nanomaterials - MDPI AG, 2012, 11(2021), 10, p 2639
Übergeordnetes Werk:	volume:11 ; year:2021 ; number:10, p 2639

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/nano11102639

Katalog-ID:	DOAJ077360702

Internformat


LEADER	01000caa a22002652 4500
001	DOAJ077360702
003	DE-627
005	20240412134809.0
007	cr uuu---uuuuu
008	230228s2021 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.3390/nano11102639 \|2 doi
035			\|a (DE-627)DOAJ077360702
035			\|a (DE-599)DOAJ64feb1e968b849eb8aca931669e38005
040			\|a DE-627 \|b ger \|c DE-627 \|e rakwb
041			\|a eng
050		0	\|a QD1-999
100	0		\|a Pingping Jiang \|e verfasserin \|4 aut
245	1	0	\|a Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
264		1	\|c 2021
336			\|a Text \|b txt \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.
650		4	\|a two-dimensional materials
650		4	\|a chalcogenides
650		4	\|a photovoltaics
650		4	\|a DFT calculations
650		4	\|a QTAIM
650		4	\|a structure–property relationship
653		0	\|a Chemistry
700	0		\|a Pascal Boulet \|e verfasserin \|4 aut
700	0		\|a Marie-Christine Record \|e verfasserin \|4 aut
773	0	8	\|i In \|t Nanomaterials \|d MDPI AG, 2012 \|g 11(2021), 10, p 2639 \|w (DE-627)718627199 \|w (DE-600)2662255-5 \|x 20794991 \|7 nnns
773	1	8	\|g volume:11 \|g year:2021 \|g number:10, p 2639
856	4	0	\|u https://doi.org/10.3390/nano11102639 \|z kostenfrei
856	4	0	\|u https://doaj.org/article/64feb1e968b849eb8aca931669e38005 \|z kostenfrei
856	4	0	\|u https://www.mdpi.com/2079-4991/11/10/2639 \|z kostenfrei
856	4	2	\|u https://doaj.org/toc/2079-4991 \|y Journal toc \|z kostenfrei
912			\|a GBV_USEFLAG_A
912			\|a SYSFLAG_A
912			\|a GBV_DOAJ
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_39
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_95
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_151
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_213
912			\|a GBV_ILN_230
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_602
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_4012
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4367
912			\|a GBV_ILN_4700
951			\|a AR
952			\|d 11 \|j 2021 \|e 10, p 2639

Indexfelder

author_variant	p j pj p b pb m c r mcr
matchkey_str	article:20794991:2021----::tutrpoetrltosisnrniineadcacgndbly
hierarchy_sort_str	2021
callnumber-subject-code	QD
publishDate	2021
allfields	10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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 11 2021 10, p 2639
spelling	10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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 11 2021 10, p 2639
allfields_unstemmed	10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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 11 2021 10, p 2639
allfieldsGer	10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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 11 2021 10, p 2639
allfieldsSound	10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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 11 2021 10, p 2639
language	English
source	In Nanomaterials 11(2021), 10, p 2639 volume:11 year:2021 number:10, p 2639
sourceStr	In Nanomaterials 11(2021), 10, p 2639 volume:11 year:2021 number:10, p 2639
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry
isfreeaccess_bool	true
container_title	Nanomaterials
authorswithroles_txt_mv	Pingping Jiang @@aut@@ Pascal Boulet @@aut@@ Marie-Christine Record @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	718627199
id	DOAJ077360702
language_de	englisch
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">DOAJ077360702</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412134809.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230228s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/nano11102639</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ077360702</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJ64feb1e968b849eb8aca931669e38005</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">QD1-999</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Pingping Jiang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains</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">This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">two-dimensional materials</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">chalcogenides</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">photovoltaics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">DFT calculations</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">QTAIM</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">structure–property relationship</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemistry</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Pascal Boulet</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Marie-Christine Record</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">In</subfield><subfield code="t">Nanomaterials</subfield><subfield code="d">MDPI AG, 2012</subfield><subfield code="g">11(2021), 10, p 2639</subfield><subfield code="w">(DE-627)718627199</subfield><subfield code="w">(DE-600)2662255-5</subfield><subfield code="x">20794991</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:11</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:10, p 2639</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.3390/nano11102639</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doaj.org/article/64feb1e968b849eb8aca931669e38005</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://www.mdpi.com/2079-4991/11/10/2639</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/2079-4991</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_DOAJ</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2119</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4012</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">11</subfield><subfield code="j">2021</subfield><subfield code="e">10, p 2639</subfield></datafield></record></collection>
callnumber-first	Q - Science
author	Pingping Jiang
spellingShingle	Pingping Jiang misc QD1-999 misc two-dimensional materials misc chalcogenides misc photovoltaics misc DFT calculations misc QTAIM misc structure–property relationship misc Chemistry Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
authorStr	Pingping Jiang
ppnlink_with_tag_str_mv	@@773@@(DE-627)718627199
format	electronic Article
delete_txt_mv	keep
author_role	aut aut aut
collection	DOAJ
remote_str	true
callnumber-label	QD1-999
illustrated	Not Illustrated
issn	20794991
topic_title	QD1-999 Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship
topic	misc QD1-999 misc two-dimensional materials misc chalcogenides misc photovoltaics misc DFT calculations misc QTAIM misc structure–property relationship misc Chemistry
topic_unstemmed	misc QD1-999 misc two-dimensional materials misc chalcogenides misc photovoltaics misc DFT calculations misc QTAIM misc structure–property relationship misc Chemistry
topic_browse	misc QD1-999 misc two-dimensional materials misc chalcogenides misc photovoltaics misc DFT calculations misc QTAIM misc structure–property relationship misc Chemistry
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Nanomaterials
hierarchy_parent_id	718627199
hierarchy_top_title	Nanomaterials
isfreeaccess_txt	true
familylinks_str_mv	(DE-627)718627199 (DE-600)2662255-5
title	Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
ctrlnum	(DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005
title_full	Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
author_sort	Pingping Jiang
journal	Nanomaterials
journalStr	Nanomaterials
callnumber-first-code	Q
lang_code	eng
isOA_bool	true
recordtype	marc
publishDateSort	2021
contenttype_str_mv	txt
author_browse	Pingping Jiang Pascal Boulet Marie-Christine Record
container_volume	11
class	QD1-999
format_se	Elektronische Aufsätze
author-letter	Pingping Jiang
doi_str_mv	10.3390/nano11102639
author2-role	verfasserin
title_sort	structure–property relationships in transition metal dichalcogenide bilayers under biaxial strains
callnumber	QD1-999
title_auth	Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
abstract	This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.
abstractGer	This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.
abstract_unstemmed	This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 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
container_issue	10, p 2639
title_short	Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
url	https://doi.org/10.3390/nano11102639 https://doaj.org/article/64feb1e968b849eb8aca931669e38005 https://www.mdpi.com/2079-4991/11/10/2639 https://doaj.org/toc/2079-4991
remote_bool	true
author2	Pascal Boulet Marie-Christine Record
author2Str	Pascal Boulet Marie-Christine Record
ppnlink	718627199
callnumber-subject	QD - Chemistry
mediatype_str_mv	c
isOA_txt	true
hochschulschrift_bool	false
doi_str	10.3390/nano11102639
callnumber-a	QD1-999
up_date	2024-07-04T00:55:19.231Z
_version_	1803607887565553664
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">DOAJ077360702</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412134809.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230228s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/nano11102639</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ077360702</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJ64feb1e968b849eb8aca931669e38005</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">QD1-999</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Pingping Jiang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains</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">This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">two-dimensional materials</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">chalcogenides</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">photovoltaics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">DFT calculations</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">QTAIM</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">structure–property relationship</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemistry</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Pascal Boulet</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Marie-Christine Record</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">In</subfield><subfield code="t">Nanomaterials</subfield><subfield code="d">MDPI AG, 2012</subfield><subfield code="g">11(2021), 10, p 2639</subfield><subfield code="w">(DE-627)718627199</subfield><subfield code="w">(DE-600)2662255-5</subfield><subfield code="x">20794991</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:11</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:10, p 2639</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.3390/nano11102639</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doaj.org/article/64feb1e968b849eb8aca931669e38005</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://www.mdpi.com/2079-4991/11/10/2639</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/2079-4991</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_DOAJ</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_39</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2119</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4012</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">11</subfield><subfield code="j">2021</subfield><subfield code="e">10, p 2639</subfield></datafield></record></collection>
score	7.3981466

Nicht das Richtige dabei?

Schreiben Sie uns!

Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?