[15a-F206-1~8] 22.1 Joint Session M

△ [15a-F206-7] Evaluation and Prediction of Phonon in GeSn and SiSn Alloys by Lattice Dynamics Simulation

〇(PC)Motohiro Tomita^1,2,3, Atsushi Ogura², Takanobu Watanabe¹ (1.Waseda Univ., 2.Meiji Univ., 3.JSPS Res. Fellow PD)

Keywords:SiSn, molecular dynamics, phonon dispersion

We have developed the interatomic potential of GeSn and SiSn binary mixed systems to predict the 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 Sn concentration dependence of the phonon frequency, which are not yet clarified, is predicted in GeSn and SiSn alloy by the designed potential parameter set. Moreover, the TA phonon branches in the phonon dispersion relations were drastically broadened or split. The broadening of the acoustic phonon is related to the thermal conductivity. Thus, the difference of atomic weight or potential for thermal properties.