Thermal conductivity of single-layer WSe2 by a Stillinger-Weber potential

P Norouzzadeh and DJ Singh, NANOTECHNOLOGY, 28, 075708 (2017).

DOI: 10.1088/1361-6528/aa55e1

In this study, we present the parameters of the Stillinger-Weber (SW) potential for single-layer WSe2 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 WSe2 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 WSe2.

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