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

TL;DR

This study uses three molecular dynamics methods to compute the anisotropic thermal conductivity of single-layer black phosphorous, revealing discrepancies with previous theoretical predictions and highlighting potential limitations of the employed potential.

Contribution

It provides a comprehensive comparison of MD methods for thermal conductivity in SLBP and critically assesses previous conflicting simulation results.

Findings

Consistent thermal conductivity results across three MD methods.

The HNEMD method is most efficient among the three.

MD-derived thermal conductivities are much higher than DFT-based predictions.

Abstract

We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorous (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the homogeneous nonequilibrium MD (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.