[6a-C22-1~11] 22.1 Joint Session M "Phonon Engineering"

△ [6a-C22-3] Evaluation and Prediction of Phonon in GeSiSn Ternary Alloys by Lattice Dynamics Simulation

〇(PC)Motohiro Tomita^1,2, Masataka Ogasawara¹, Takanobu Watanabe¹ (1.Waseda Univ., 2.JSPS Res. Fellow PD)

Keywords:molecular dynamics, group IV alloy, GeSiSn

In this study, we have developed the interatomic potential of GeSiSn ternary mixed systems to reproduce the lattice constant, phonon frequency, and phonon dispersion relations by molecular dynamics (MD) simulation. The phonon dispersion relation is derived from the dynamical structure factor which is calculated by the space-time Fourier transform of atomic trajectories in MD simulation. The designed potential parameter set almost reproduces the experimental data of lattice constant. The Sn concentration dependence of the Si-Si and Ge-Ge mode phonon frequency is calculated with newly developed potential. In the semiconductor alloy, the heat is mainly carried by phonon. This work enables us to predict the phonon and heat related properties of group IV ternary alloys.