Thermoelectric transports in pristine and functionalized boron phosphide monolayers

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...

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Autores principales: Li, Min-Shan, Mo, Dong-Chuan, Lyu, Shu-Shen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8113530/
https://www.ncbi.nlm.nih.gov/pubmed/33976318
http://dx.doi.org/10.1038/s41598-021-89579-5
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author Li, Min-Shan
Mo, Dong-Chuan
Lyu, Shu-Shen
author_facet Li, Min-Shan
Mo, Dong-Chuan
Lyu, Shu-Shen
author_sort Li, Min-Shan
collection PubMed
description 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.
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spelling pubmed-81135302021-05-12 Thermoelectric transports in pristine and functionalized boron phosphide monolayers Li, Min-Shan Mo, Dong-Chuan Lyu, Shu-Shen Sci Rep Article 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. Nature Publishing Group UK 2021-05-11 /pmc/articles/PMC8113530/ /pubmed/33976318 http://dx.doi.org/10.1038/s41598-021-89579-5 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Li, Min-Shan
Mo, Dong-Chuan
Lyu, Shu-Shen
Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title 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_short Thermoelectric transports in pristine and functionalized boron phosphide monolayers
title_sort thermoelectric transports in pristine and functionalized boron phosphide monolayers
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8113530/
https://www.ncbi.nlm.nih.gov/pubmed/33976318
http://dx.doi.org/10.1038/s41598-021-89579-5
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