Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, MO 65211-7010, United States.
Nanotechnology. 2017 Feb 17;28(7):075708. doi: 10.1088/1361-6528/aa55e1. Epub 2016 Dec 28.
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.
在这项研究中，我们提出了单层 WSe 的斯蒂林格-韦伯（SW）势参数，并使用反向非平衡分子动力学模拟计算了其面内热导率。这些参数是根据文献中的声子色散曲线和实验结构性质拟合得到的。该参数集很好地再现了声子色散。我们计算了单层 WSe 的面内热导率及其对样品长度和温度的依赖性，结果与实验值吻合良好。我们开发的 SW 型势能有助于进一步研究 WSe 的热、力学和其他性质。
