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Lattice thermal conductivity of borophene from first principle calculation
The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At r...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5379675/ https://www.ncbi.nlm.nih.gov/pubmed/28374853 http://dx.doi.org/10.1038/srep45986 |
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author | Xiao, Huaping Cao, Wei Ouyang, Tao Guo, Sumei He, Chaoyu Zhong, Jianxin |
author_facet | Xiao, Huaping Cao, Wei Ouyang, Tao Guo, Sumei He, Chaoyu Zhong, Jianxin |
author_sort | Xiao, Huaping |
collection | PubMed |
description | The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community. |
format | Online Article Text |
id | pubmed-5379675 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-53796752017-04-07 Lattice thermal conductivity of borophene from first principle calculation Xiao, Huaping Cao, Wei Ouyang, Tao Guo, Sumei He, Chaoyu Zhong, Jianxin Sci Rep Article The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community. Nature Publishing Group 2017-04-04 /pmc/articles/PMC5379675/ /pubmed/28374853 http://dx.doi.org/10.1038/srep45986 Text en Copyright © 2017, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Xiao, Huaping Cao, Wei Ouyang, Tao Guo, Sumei He, Chaoyu Zhong, Jianxin Lattice thermal conductivity of borophene from first principle calculation |
title | Lattice thermal conductivity of borophene from first principle calculation |
title_full | Lattice thermal conductivity of borophene from first principle calculation |
title_fullStr | Lattice thermal conductivity of borophene from first principle calculation |
title_full_unstemmed | Lattice thermal conductivity of borophene from first principle calculation |
title_short | Lattice thermal conductivity of borophene from first principle calculation |
title_sort | lattice thermal conductivity of borophene from first principle calculation |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5379675/ https://www.ncbi.nlm.nih.gov/pubmed/28374853 http://dx.doi.org/10.1038/srep45986 |
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