Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study

Abstract Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphore...

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Main Authors:	J. Zhang, H. J. Liu, L. Cheng, J. Wei, J. H. Liang, D. D. Fan, P. H. Jiang, J. Shi
Format:	article
Language:	EN
Published:	Nature Portfolio 2017
Subjects:	Medicine R Science Q
Online Access:	https://doaj.org/article/bd5b5e33caa644eabc9df57c804540e7
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spelling	oai:doaj.org-article:bd5b5e33caa644eabc9df57c804540e72021-12-02T12:32:05ZThermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study10.1038/s41598-017-04923-y2045-2322https://doaj.org/article/bd5b5e33caa644eabc9df57c804540e72017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04923-yhttps://doaj.org/toc/2045-2322Abstract Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes (α-, β-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest thermal conductivity is found in the β-phosphorene, followed by the δ-, γ- and ζ-phase. The much lower thermal conductivity of the ζ-phase can be attributed to its relatively complex atomic configuration. It is expected that the rich thermal transport properties of phosphorene allotropes can have potential applications in the thermoelectrics and thermal management.J. ZhangH. J. LiuL. ChengJ. WeiJ. H. LiangD. D. FanP. H. JiangJ. ShiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q J. Zhang H. J. Liu L. Cheng J. Wei J. H. Liang D. D. Fan P. H. Jiang J. Shi Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
description	Abstract Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes (α-, β-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest thermal conductivity is found in the β-phosphorene, followed by the δ-, γ- and ζ-phase. The much lower thermal conductivity of the ζ-phase can be attributed to its relatively complex atomic configuration. It is expected that the rich thermal transport properties of phosphorene allotropes can have potential applications in the thermoelectrics and thermal management.
format	article
author	J. Zhang H. J. Liu L. Cheng J. Wei J. H. Liang D. D. Fan P. H. Jiang J. Shi
author_facet	J. Zhang H. J. Liu L. Cheng J. Wei J. H. Liang D. D. Fan P. H. Jiang J. Shi
author_sort	J. Zhang
title	Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
title_short	Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
title_full	Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
title_fullStr	Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
title_full_unstemmed	Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
title_sort	thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/bd5b5e33caa644eabc9df57c804540e7
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Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study

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