Thermal conductivity of single-layer WSe by a Stillinger-Weber potential.

In this study, we present the parameters of the Stillinger-Weber (SW) potential for single-layer WSe and calculate its in-plane thermal conductivity using a reverse non-equilibrium molecular dynamics simulation. The parameters are fitted to the phonon dispersion curves from literature density functional perturbation theory and experimental structural properties. The set reproduces the phonon dispersion well. The in-plane thermal conductivity of single-layer WSe and its dependency on sample length and temperature are calculated and the results are in good agreement with experimental values. Our developed SW-type potential facilitates further investigations on thermal, mechanical and other properties of WSe.