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Sci Rep. 2017 Jul 4;7(1):4623. doi: 10.1038/s41598-017-04923-y.

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

Author information

1
Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan, 430072, China.
2
State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China.
3
Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan, 430072, China. phlhj@whu.edu.cn.

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.

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