[15a-B12-1~10] 22.1 Joint Session M "Phonon Engineering"

△ [15a-B12-4] Molecular Dynamics Study on Phonon Simulation in GeSn with Using Molecular Orbital Method

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

Keywords:semiconductor, group IV alloys, molecular dynamics

In this study, we investigated and reproduced the lattice constant, phonon frequency, and phonon dispersion relations in the bulk pure Sn and GeSn by MD simulation with newly developed the interatomic potential for Ge, Sn mixed systems by molecular orbital (MO) method. The phonon dispersion relations were calculated from the dynamical structure factor by the space-time Fourier transform of atomic trajectories in MD simulation. The newly designed potential parameter reproduced the experimental data of lattice constant and phonon frequency in Sn. Furthermore, the Sn concentration dependence of the phonon frequency, which are not yet clarified, was calculated with the assumptions of lattice constant in GeSn alloy. This work will allow us to predict the elastic and phonon related properties of bulk group IV alloys, especially GeSn.