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&...
Ausführliche Beschreibung
Autor*in: |
Hailong Yang [verfasserIn] Pascal Boulet [verfasserIn] Marie-Christine Record [verfasserIn] |
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Format: |
E-Artikel |
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Sprache: |
Englisch |
Erschienen: |
2020 |
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Übergeordnetes Werk: |
In: Materials - MDPI AG, 2009, 13(2020), 21, p 4707 |
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Übergeordnetes Werk: |
volume:13 ; year:2020 ; number:21, p 4707 |
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DOI / URN: |
10.3390/ma13214707 |
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Katalog-ID: |
DOAJ078413044 |
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10.3390/ma13214707 doi (DE-627)DOAJ078413044 (DE-599)DOAJ7ec72ec563ba479b8166e9590164910e DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Hailong Yang verfasserin aut Thermoelectric Properties of Sb-S System Compounds from DFT Calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. chalcogenides thermoelectric DFT QTAIM transport properties structure-properties relationships Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Materials MDPI AG, 2009 13(2020), 21, p 4707 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:13 year:2020 number:21, p 4707 https://doi.org/10.3390/ma13214707 kostenfrei https://doaj.org/article/7ec72ec563ba479b8166e9590164910e kostenfrei https://www.mdpi.com/1996-1944/13/21/4707 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 13 2020 21, p 4707 |
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Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
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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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