Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds

The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transpo...
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Autor*in:	Pascal Boulet [verfasserIn] Marie-Christine Record [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	thermoelectricity chalcogenides DFT calculations transport properties QTAIM

Übergeordnetes Werk:	In: Energies - MDPI AG, 2008, 13(2020), 23, p 6434
Übergeordnetes Werk:	volume:13 ; year:2020 ; number:23, p 6434

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/en13236434

Katalog-ID:	DOAJ085527998

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allfields	10.3390/en13236434 doi (DE-627)DOAJ085527998 (DE-599)DOAJ79aaddc4ea724c24bf9fb90c97466e47 DE-627 ger DE-627 rakwb eng Pascal Boulet verfasserin aut Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds. thermoelectricity chalcogenides DFT calculations transport properties QTAIM Technology T Marie-Christine Record verfasserin aut In Energies MDPI AG, 2008 13(2020), 23, p 6434 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:13 year:2020 number:23, p 6434 https://doi.org/10.3390/en13236434 kostenfrei https://doaj.org/article/79aaddc4ea724c24bf9fb90c97466e47 kostenfrei https://www.mdpi.com/1996-1073/13/23/6434 kostenfrei https://doaj.org/toc/1996-1073 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_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_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 13 2020 23, p 6434
spelling	10.3390/en13236434 doi (DE-627)DOAJ085527998 (DE-599)DOAJ79aaddc4ea724c24bf9fb90c97466e47 DE-627 ger DE-627 rakwb eng Pascal Boulet verfasserin aut Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds. thermoelectricity chalcogenides DFT calculations transport properties QTAIM Technology T Marie-Christine Record verfasserin aut In Energies MDPI AG, 2008 13(2020), 23, p 6434 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:13 year:2020 number:23, p 6434 https://doi.org/10.3390/en13236434 kostenfrei https://doaj.org/article/79aaddc4ea724c24bf9fb90c97466e47 kostenfrei https://www.mdpi.com/1996-1073/13/23/6434 kostenfrei https://doaj.org/toc/1996-1073 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_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_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 13 2020 23, p 6434
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allfieldsGer	10.3390/en13236434 doi (DE-627)DOAJ085527998 (DE-599)DOAJ79aaddc4ea724c24bf9fb90c97466e47 DE-627 ger DE-627 rakwb eng Pascal Boulet verfasserin aut Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds. thermoelectricity chalcogenides DFT calculations transport properties QTAIM Technology T Marie-Christine Record verfasserin aut In Energies MDPI AG, 2008 13(2020), 23, p 6434 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:13 year:2020 number:23, p 6434 https://doi.org/10.3390/en13236434 kostenfrei https://doaj.org/article/79aaddc4ea724c24bf9fb90c97466e47 kostenfrei https://www.mdpi.com/1996-1073/13/23/6434 kostenfrei https://doaj.org/toc/1996-1073 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_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_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 13 2020 23, p 6434
allfieldsSound	10.3390/en13236434 doi (DE-627)DOAJ085527998 (DE-599)DOAJ79aaddc4ea724c24bf9fb90c97466e47 DE-627 ger DE-627 rakwb eng Pascal Boulet verfasserin aut Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds. thermoelectricity chalcogenides DFT calculations transport properties QTAIM Technology T Marie-Christine Record verfasserin aut In Energies MDPI AG, 2008 13(2020), 23, p 6434 (DE-627)572083742 (DE-600)2437446-5 19961073 nnns volume:13 year:2020 number:23, p 6434 https://doi.org/10.3390/en13236434 kostenfrei https://doaj.org/article/79aaddc4ea724c24bf9fb90c97466e47 kostenfrei https://www.mdpi.com/1996-1073/13/23/6434 kostenfrei https://doaj.org/toc/1996-1073 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_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_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 13 2020 23, p 6434
language	English
source	In Energies 13(2020), 23, p 6434 volume:13 year:2020 number:23, p 6434
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author	Pascal Boulet
spellingShingle	Pascal Boulet misc thermoelectricity misc chalcogenides misc DFT calculations misc transport properties misc QTAIM misc Technology misc T Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds
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topic_title	Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds thermoelectricity chalcogenides DFT calculations transport properties QTAIM
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title	Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds
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title_full	Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds
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title_sort	theoretical investigations of the barh<sub<2</sub<ge<sub<4</sub<x<sub<6</sub< (x = s, se, te) compounds
title_auth	Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds
abstract	The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.
abstractGer	The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.
abstract_unstemmed	The thermoelectric (TE) properties of the BaM<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh<sub<2</sub<Ge<sub<4</sub<Te<sub<6</sub<, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh<sub<2</sub<Ge<sub<4</sub<S<sub<4</sub<Te<sub<2</sub< by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.
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title_short	Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds
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Theoretical Investigations of the BaRh<sub<2</sub<Ge<sub<4</sub<X<sub<6</sub< (X = S, Se, Te) Compounds

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