[16p-2D-1~14] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

△ [16p-2D-8] Molecular Dynamics Study on Interatomic Potential in SiGe with Using Molecular Orbital Method

〇Motohiro Tomita^1,2,3, Ogura Atsushi², Takanobu Watanabe¹ (1.Waseda Univ., 2.Meiji Univ., 3.JSPS Res. Fellow PD)

Keywords:semiconductor,molecular dynamics method,molecular orbital method

In this study, we performed a molecular dynamics (MD) study on the interatomic potential in SiGe alloys with using a molecular orbital (MO) method to reproduce optical phonons in SiGe alloys by a MD calculation. As a result, the optical phonons in SiGe alloys were not reproduced by the MD calculation with Stillinger-Weber and Ding-Andersen potential. Additionally, the strain energy between Si and Ge in Si_(8−y)Ge_yH₁₈ cluster was evaluated by the MO calculation. Therefore, the strain energy between Si and Ge was dependent on the surrounding atoms. Thus, we suggest to introduce the term depending on the surrounding atoms into the interatomic potential in SiGe alloys to calculate the SiGe alloys by MD calculation.