Thermoelectric Properties of Sb-S System Compounds from DFT Calculations

By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb<sub<2</sub&...
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Gespeichert in:

Autor*in:	Hailong Yang [verfasserIn] Pascal Boulet [verfasserIn] Marie-Christine Record [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	chalcogenides thermoelectric DFT QTAIM transport properties structure-properties relationships

Übergeordnetes Werk:	In: Materials - MDPI AG, 2009, 13(2020), 21, p 4707
Übergeordnetes Werk:	volume:13 ; year:2020 ; number:21, p 4707

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/ma13214707

Katalog-ID:	DOAJ078413044

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callnumber-first	T - Technology
author	Hailong Yang
spellingShingle	Hailong Yang misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc chalcogenides misc thermoelectric misc DFT misc QTAIM misc transport properties misc structure-properties relationships misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
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topic_title	TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Thermoelectric Properties of Sb-S System Compounds from DFT Calculations chalcogenides thermoelectric DFT QTAIM transport properties structure-properties relationships
topic	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc chalcogenides misc thermoelectric misc DFT misc QTAIM misc transport properties misc structure-properties relationships 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	Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
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title_sort	thermoelectric properties of sb-s system compounds from dft calculations
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title_auth	Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
abstract	By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb<sub<2</sub<S<sub<3</sub<, the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb<sub<2</sub<S<sub<3</sub< should exhibit low lattice thermal conductivity. Therefore, Sb<sub<2</sub<S<sub<3</sub< is promising for thermoelectric applications. The insertion of Be atoms into the Sb<sub<2</sub<S<sub<3</sub< interstitial sites demonstrates the electrical properties and Seebeck coefficient anisotropy and sheds light on the understanding of the role of quasi-one-dimensional structure in the electron transport. The large interstitial sites existing in SbS<sub<2</sub< are at the origin of phonons anharmonicity which counteracts the thermal transport. The introduction of Zn and Ga atoms into these interstitial sites could result in an enhancement of all the thermoelectric properties.
abstractGer	By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb<sub<2</sub<S<sub<3</sub<, the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb<sub<2</sub<S<sub<3</sub< should exhibit low lattice thermal conductivity. Therefore, Sb<sub<2</sub<S<sub<3</sub< is promising for thermoelectric applications. The insertion of Be atoms into the Sb<sub<2</sub<S<sub<3</sub< interstitial sites demonstrates the electrical properties and Seebeck coefficient anisotropy and sheds light on the understanding of the role of quasi-one-dimensional structure in the electron transport. The large interstitial sites existing in SbS<sub<2</sub< are at the origin of phonons anharmonicity which counteracts the thermal transport. The introduction of Zn and Ga atoms into these interstitial sites could result in an enhancement of all the thermoelectric properties.
abstract_unstemmed	By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb<sub<2</sub<S<sub<3</sub<, the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb<sub<2</sub<S<sub<3</sub< should exhibit low lattice thermal conductivity. Therefore, Sb<sub<2</sub<S<sub<3</sub< is promising for thermoelectric applications. The insertion of Be atoms into the Sb<sub<2</sub<S<sub<3</sub< interstitial sites demonstrates the electrical properties and Seebeck coefficient anisotropy and sheds light on the understanding of the role of quasi-one-dimensional structure in the electron transport. The large interstitial sites existing in SbS<sub<2</sub< are at the origin of phonons anharmonicity which counteracts the thermal transport. The introduction of Zn and Ga atoms into these interstitial sites could result in an enhancement of all the thermoelectric properties.
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title_short	Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
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