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Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer

A heavy element is a special character for high thermoelectric performance since it generally guarantees a low lattice thermal conductivity. Here, we unexpectedly found a promising thermoelectric performance in a two-dimensional semiconducting monolayer consisting of a light boron element. Using fir...

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Autores principales: Hu, Yonglan, Li, Ding, Liu, Rongkun, Li, Shichang, Feng, Chunbao, Li, Dengfeng, Ding, Guangqian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8492988/
https://www.ncbi.nlm.nih.gov/pubmed/34631662
http://dx.doi.org/10.3389/fchem.2021.739984
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author Hu, Yonglan
Li, Ding
Liu, Rongkun
Li, Shichang
Feng, Chunbao
Li, Dengfeng
Ding, Guangqian
author_facet Hu, Yonglan
Li, Ding
Liu, Rongkun
Li, Shichang
Feng, Chunbao
Li, Dengfeng
Ding, Guangqian
author_sort Hu, Yonglan
collection PubMed
description A heavy element is a special character for high thermoelectric performance since it generally guarantees a low lattice thermal conductivity. Here, we unexpectedly found a promising thermoelectric performance in a two-dimensional semiconducting monolayer consisting of a light boron element. Using first-principles combined with the Boltzmann transport theory, we have shown that in contrast to graphene or black phosphorus, the boron monolayer has a low lattice thermal conductivity arising from its complex crystal of hexagonal vacancies. The conduction band with an intrinsic camelback shape leads to the high DOS and a high n-type Seebeck coefficient, while the highly degenerate valence band along with the small hole effective mass contributes to the high p-type power factor. As a result, we obtained the p-type thermoelectric figure of merit up to 0.96 at 300 K, indicating that the boron monolayer is a promising p-type thermoelectric material.
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spelling pubmed-84929882021-10-07 Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer Hu, Yonglan Li, Ding Liu, Rongkun Li, Shichang Feng, Chunbao Li, Dengfeng Ding, Guangqian Front Chem Chemistry A heavy element is a special character for high thermoelectric performance since it generally guarantees a low lattice thermal conductivity. Here, we unexpectedly found a promising thermoelectric performance in a two-dimensional semiconducting monolayer consisting of a light boron element. Using first-principles combined with the Boltzmann transport theory, we have shown that in contrast to graphene or black phosphorus, the boron monolayer has a low lattice thermal conductivity arising from its complex crystal of hexagonal vacancies. The conduction band with an intrinsic camelback shape leads to the high DOS and a high n-type Seebeck coefficient, while the highly degenerate valence band along with the small hole effective mass contributes to the high p-type power factor. As a result, we obtained the p-type thermoelectric figure of merit up to 0.96 at 300 K, indicating that the boron monolayer is a promising p-type thermoelectric material. Frontiers Media S.A. 2021-09-22 /pmc/articles/PMC8492988/ /pubmed/34631662 http://dx.doi.org/10.3389/fchem.2021.739984 Text en Copyright © 2021 Hu, Li, Liu, Li, Feng, Li and Ding. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Hu, Yonglan
Li, Ding
Liu, Rongkun
Li, Shichang
Feng, Chunbao
Li, Dengfeng
Ding, Guangqian
Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title_full Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title_fullStr Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title_full_unstemmed Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title_short Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer
title_sort promising thermoelectric performance in two-dimensional semiconducting boron monolayer
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8492988/
https://www.ncbi.nlm.nih.gov/pubmed/34631662
http://dx.doi.org/10.3389/fchem.2021.739984
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