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

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2018-10-15
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Modelling and Simulation in Materials Science and Engineering, Volume 26, issue 8
Abstract
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.
Description
Keywords
black phosphorus, molecular dynamics, thermal conductivity
Other note
Citation
Xu , K , Fan , Z , Zhang , J , Wei , N & Ala-Nissila , T 2018 , ' Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations ' , Modelling and Simulation in Materials Science and Engineering , vol. 26 , no. 8 , 085001 . https://doi.org/10.1088/1361-651X/aae180