Thermoelectric transports in pristine and functionalized boron phosphide monolayers

Abstract Recently, a new monolayer Group III–V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. We study the thermoelectric properties of BP monolayer as well as the effect of functionalization by first-principles calcul...

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Autores principales:	Min-Shan Li, Dong-Chuan Mo, Shu-Shen Lyu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e9d6f42e1d8d4691b172e60d2cc4022d
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spelling	oai:doaj.org-article:e9d6f42e1d8d4691b172e60d2cc4022d2021-12-02T14:35:34ZThermoelectric transports in pristine and functionalized boron phosphide monolayers10.1038/s41598-021-89579-52045-2322https://doaj.org/article/e9d6f42e1d8d4691b172e60d2cc4022d2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89579-5https://doaj.org/toc/2045-2322Abstract Recently, a new monolayer Group III–V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. We study the thermoelectric properties of BP monolayer as well as the effect of functionalization by first-principles calculation and Boltzmann transport theory. Combined with a moderate bandgap of 0.90 eV and ultra-high carrier mobility, a large ZT value of 0.255 at 300 K is predicted for two-dimensional BP. While the drastically reduced thermal conductivity in hydrogenated and fluorinated BP is favored for thermoelectric conversion, the decreased carrier mobility has limited the improvement of thermoelectric figure of merit.Min-Shan LiDong-Chuan MoShu-Shen LyuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Min-Shan Li Dong-Chuan Mo Shu-Shen Lyu Thermoelectric transports in pristine and functionalized boron phosphide monolayers
description	Abstract Recently, a new monolayer Group III–V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. We study the thermoelectric properties of BP monolayer as well as the effect of functionalization by first-principles calculation and Boltzmann transport theory. Combined with a moderate bandgap of 0.90 eV and ultra-high carrier mobility, a large ZT value of 0.255 at 300 K is predicted for two-dimensional BP. While the drastically reduced thermal conductivity in hydrogenated and fluorinated BP is favored for thermoelectric conversion, the decreased carrier mobility has limited the improvement of thermoelectric figure of merit.
format	article
author	Min-Shan Li Dong-Chuan Mo Shu-Shen Lyu
author_facet	Min-Shan Li Dong-Chuan Mo Shu-Shen Lyu
author_sort	Min-Shan Li
title	Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_short	Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_full	Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_fullStr	Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_full_unstemmed	Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_sort	thermoelectric transports in pristine and functionalized boron phosphide monolayers
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e9d6f42e1d8d4691b172e60d2cc4022d
work_keys_str_mv	AT minshanli thermoelectrictransportsinpristineandfunctionalizedboronphosphidemonolayers AT dongchuanmo thermoelectrictransportsinpristineandfunctionalizedboronphosphidemonolayers AT shushenlyu thermoelectrictransportsinpristineandfunctionalizedboronphosphidemonolayers
_version_	1718391105508081664

Thermoelectric transports in pristine and functionalized boron phosphide monolayers

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