简介: |
Silicene, as a graphene-like two-dimensional material, now receives exceptional attention of a wide community of scientists and engineers beyond graphene. Despite extensive study on its electric property, little research has been done to accurately calculate the phonon transport of silicene. In this work, we first optimized the Stillinger-Weber potential parameters specifically for a single-layer Si sheet, which can accurately reproduce the low buckling structure of silicene and the full phonon dispersion curves obtained from ab initio calculations. By performing equilibrium and nonequilibrium molecular dynamics simulations and anharmonic lattice dynamics calculations, we show that the three methods consistently yield a low thermal conductivity. We then use a more accurate first-principles based anharmonic lattice dynamics method to predict silicene thermal conductivity. Different methods show that the out-of-plane vibrational modes contribute less than 10% of the total thermal conductivity, which is fundamentally different from graphene. The difference is explained by the presence of small buckling, which breaks the reflectional symmetry of the silicene structure.
个人简介：
Hua Bao received his B.S. degree in Department of Physics from Tsinghua University, China, in 2006. He then obtained his Ph.D. from School of Mechanical Engineering of Purdue University in 2012 (advisor: Professor Xiulin Ruan). He is now an assistant professor at Shanghai Jiao Tong University Joint Institute in Shanghai. His research interest is heat transfer area, with a focus on micro/nanoscale energy transport and conversion. |
