[17a-B2-1~9] 15.7 Crystal characterization, impurities and crystal defects

9:45 AM - 10:00 AM JST(12:45 AM - 1:00 AM UTC)

[17a-B2-4] Feature analysis of stable atomic configuration in SiGe alloys by theoretical simulation

〇(M2)Hibiki Bekku¹, Yusuke Noda³, Koji Sueoka² (1.Grad. Sch. Compt. Sci. Syst. Eng., Okayama Pref. Univ., 2.Fac. Compt. Sci. Syst. Eng.,Okayama Pref. Univ., 3.Kyushu Inst. Technol.)

Keywords:

Density functional theory,Genetic Algorithm,Combinatorial Optimization

There are less theoretical studies on Ⅳ−Ⅳ compound semiconductors although numerous studies on semiconductor materials using first-principles calculations have been reported. Furthermore, the validity of the calculation models for Si−Ge alloys is rarely discussed. In this study, we explored energetically stable atomic configurations of Si−Ge alloys using first-principles calculations and genetic algorithm. We analyzed the features of the stable atomic configurations of the Si−Ge alloys by evaluating their physical properties.