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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(2)S(3), the large de...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7684470/ https://www.ncbi.nlm.nih.gov/pubmed/33105648 http://dx.doi.org/10.3390/ma13214707 |
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author | Yang, Hailong Boulet, Pascal Record, Marie-Christine |
author_facet | Yang, Hailong Boulet, Pascal Record, Marie-Christine |
author_sort | Yang, Hailong |
collection | PubMed |
description | 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(2)S(3), the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb(2)S(3) should exhibit low lattice thermal conductivity. Therefore, Sb(2)S(3) is promising for thermoelectric applications. The insertion of Be atoms into the Sb(2)S(3) 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(2) 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. |
format | Online Article Text |
id | pubmed-7684470 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-76844702020-11-25 Thermoelectric Properties of Sb-S System Compounds from DFT Calculations Yang, Hailong Boulet, Pascal Record, Marie-Christine Materials (Basel) Article 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(2)S(3), the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb(2)S(3) should exhibit low lattice thermal conductivity. Therefore, Sb(2)S(3) is promising for thermoelectric applications. The insertion of Be atoms into the Sb(2)S(3) 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(2) 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. MDPI 2020-10-22 /pmc/articles/PMC7684470/ /pubmed/33105648 http://dx.doi.org/10.3390/ma13214707 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Yang, Hailong Boulet, Pascal Record, Marie-Christine Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title | Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title_full | Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title_fullStr | Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title_full_unstemmed | Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title_short | Thermoelectric Properties of Sb-S System Compounds from DFT Calculations |
title_sort | thermoelectric properties of sb-s system compounds from dft calculations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7684470/ https://www.ncbi.nlm.nih.gov/pubmed/33105648 http://dx.doi.org/10.3390/ma13214707 |
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