Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations

Abstract Band degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical B...

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Autores principales:	Ning Wang, Menglu Li, Haiyan Xiao, Zhibin Gao, Zijiang Liu, Xiaotao Zu, Sean Li, Liang Qiao
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/4e951f4ea29440379495e9b140f62feb
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spelling	oai:doaj.org-article:4e951f4ea29440379495e9b140f62feb2021-12-02T13:24:35ZBand degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations10.1038/s41524-020-00476-32057-3960https://doaj.org/article/4e951f4ea29440379495e9b140f62feb2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00476-3https://doaj.org/toc/2057-3960Abstract Band degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical Boltzmann transport theory. TE transport performance of layered LaCuOSe and BiCuOSe are fully compared. The results show that due to the larger electrical conductivities caused by longer electron relaxation times, the n-type systems show better TE performance than p-type systems for both LaCuOSe and BiCuOSe. Besides, the conduction band degeneracy of LaCuOSe leads to a larger Seebeck coefficient and a higher optimal carrier concentration than n-type BiCuOSe, and thus a higher power factor. The optimal figure of merit (ZT) value of 1.46 for n-type LaCuOSe is 22% larger than that of 1.2 for n-type BiCuOSe. This study highlights the potential of wide band gap material LaCuOSe for highly efficient TE applications, and demonstrates that inducing band degeneracy by cations substitution is an effective way to enhance the TE performance of layered oxyselenides.Ning WangMenglu LiHaiyan XiaoZhibin GaoZijiang LiuXiaotao ZuSean LiLiang QiaoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Ning Wang Menglu Li Haiyan Xiao Zhibin Gao Zijiang Liu Xiaotao Zu Sean Li Liang Qiao Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
description	Abstract Band degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical Boltzmann transport theory. TE transport performance of layered LaCuOSe and BiCuOSe are fully compared. The results show that due to the larger electrical conductivities caused by longer electron relaxation times, the n-type systems show better TE performance than p-type systems for both LaCuOSe and BiCuOSe. Besides, the conduction band degeneracy of LaCuOSe leads to a larger Seebeck coefficient and a higher optimal carrier concentration than n-type BiCuOSe, and thus a higher power factor. The optimal figure of merit (ZT) value of 1.46 for n-type LaCuOSe is 22% larger than that of 1.2 for n-type BiCuOSe. This study highlights the potential of wide band gap material LaCuOSe for highly efficient TE applications, and demonstrates that inducing band degeneracy by cations substitution is an effective way to enhance the TE performance of layered oxyselenides.
format	article
author	Ning Wang Menglu Li Haiyan Xiao Zhibin Gao Zijiang Liu Xiaotao Zu Sean Li Liang Qiao
author_facet	Ning Wang Menglu Li Haiyan Xiao Zhibin Gao Zijiang Liu Xiaotao Zu Sean Li Liang Qiao
author_sort	Ning Wang
title	Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
title_short	Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
title_full	Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
title_fullStr	Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
title_full_unstemmed	Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
title_sort	band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/4e951f4ea29440379495e9b140f62feb
work_keys_str_mv	AT ningwang banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT mengluli banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT haiyanxiao banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT zhibingao banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT zijiangliu banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT xiaotaozu banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT seanli banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations AT liangqiao banddegeneracyenhancedthermoelectricperformanceinlayeredoxyselenidesbyfirstprinciplescalculations
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Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations

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