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Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations

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journal contribution
posted on 27.11.2018, 11:29 by Ke Xu, Zheyong Fan, Jicheng Zhang, Ning Wei, Tapio Ala-Nissila
We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorus (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the homogeneous NEMD (HNEMD) method. Two existing parameterizations of the Stillinger–Weber (SW) potential for SLBP are used. Consistent results are obtained for all the three methods and conflicting results from previous MD simulations are critically assessed. Among the three methods, the HNEMD method is the most and the NEMD method the least efficient. The thermal conductivity values from our MD simulations are about an order of magnitude larger than the most recent predictions obtained using the Boltzmann transport equation approach considering long-range interactions in density functional theory calculations, suggesting that the short-range SW potential might be inadequate for describing the phonon anharmonicity in SLBP.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Modelling and Simulation in Materials Science and Engineering

Volume

26

Issue

8

Citation

XU, K. ... et al, 2018. Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 26 (8), 085001.

Publisher

© IOP Publishing Ltd

Version

AM (Accepted Manuscript)

Publisher statement

This is an author-created, un-copyedited version of an article accepted for publication/published in Modelling and Simulation in Materials Science and Engineering. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-651X/aae180

Acceptance date

01/11/2018

Publication date

2018-10-15

Copyright date

2018

ISSN

0965-0393

eISSN

1361-651X

Language

en

Article number

085001

Exports

Loughborough Publications

Exports