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First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride

Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi2Te3 is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that...

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Main Authors:	Mohyedin, M. Z., M. Taib, M. F., Radzwan, A., Shaari, A., Mustaffa, M., Haq, B. U., Yahya, M. Z. A.
Format:	Article
Published:	Elsevier B.V. 2020
Subjects:	Q Science (General)
Online Access:	http://eprints.utm.my/id/eprint/93234/ http://dx.doi.org/10.1016/j.comptc.2020.112851
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id	my.utm.93234
record_format	eprints
spelling	my.utm.932342021-11-19T03:29:47Z http://eprints.utm.my/id/eprint/93234/ First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride Mohyedin, M. Z. M. Taib, M. F. Radzwan, A. Shaari, A. Mustaffa, M. Haq, B. U. Yahya, M. Z. A. Q Science (General) Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi2Te3 is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that implemented in CASTEP to perform structural optimization. WIEN2K and BoltzTraP are used to calculate electronic and thermoelectric properties respectively. Local density approximation and spin–orbit coupling (SOC) were chosen within the calculation. SOC has developed multi-valleys band and increased degeneracy on band structure which indicates the increase of electrical and thermal conductivity. The occupancy of electrons also have increased. The SOC has increased the change rate of thermopower, electrical conductivity and thermal conductivity over temperature. However, SOC has decreased thermopower and overall performance of Bi2Te3. Nevertheless, the results are consistent with the other. SOC can be used to manipulate the properties of thermoelectric material for enhancement purpose. Elsevier B.V. 2020-07-15 Article PeerReviewed Mohyedin, M. Z. and M. Taib, M. F. and Radzwan, A. and Shaari, A. and Mustaffa, M. and Haq, B. U. and Yahya, M. Z. A. (2020) First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride. Computational and Theoretical Chemistry, 1182 . ISSN 2210-271X http://dx.doi.org/10.1016/j.comptc.2020.112851 DOI:10.1016/j.comptc.2020.112851
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	Q Science (General)
spellingShingle	Q Science (General) Mohyedin, M. Z. M. Taib, M. F. Radzwan, A. Shaari, A. Mustaffa, M. Haq, B. U. Yahya, M. Z. A. First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
description	Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi2Te3 is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that implemented in CASTEP to perform structural optimization. WIEN2K and BoltzTraP are used to calculate electronic and thermoelectric properties respectively. Local density approximation and spin–orbit coupling (SOC) were chosen within the calculation. SOC has developed multi-valleys band and increased degeneracy on band structure which indicates the increase of electrical and thermal conductivity. The occupancy of electrons also have increased. The SOC has increased the change rate of thermopower, electrical conductivity and thermal conductivity over temperature. However, SOC has decreased thermopower and overall performance of Bi2Te3. Nevertheless, the results are consistent with the other. SOC can be used to manipulate the properties of thermoelectric material for enhancement purpose.
format	Article
author	Mohyedin, M. Z. M. Taib, M. F. Radzwan, A. Shaari, A. Mustaffa, M. Haq, B. U. Yahya, M. Z. A.
author_facet	Mohyedin, M. Z. M. Taib, M. F. Radzwan, A. Shaari, A. Mustaffa, M. Haq, B. U. Yahya, M. Z. A.
author_sort	Mohyedin, M. Z.
title	First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
title_short	First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
title_full	First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
title_fullStr	First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
title_full_unstemmed	First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
title_sort	first principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride
publisher	Elsevier B.V.
publishDate	2020
url	http://eprints.utm.my/id/eprint/93234/ http://dx.doi.org/10.1016/j.comptc.2020.112851
_version_	1717093439649087488
score	13.211869

First principles study of the effect of spin-orbit coupling on thermoelectric properties of bismuth telluride

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