Presentation Information
[9p-PB4-1]Exploration of Stable Structures in GeSnC Semiconductor Using DFT and Bayesian Optimization
〇(M1C)Ryoken Tsuji1, Koji Ozawa1, Iori Takeda1, Hibiki Bekku1, Yuji Hamamoto2, Koji Sueoka2 (1.Graduate School of Computer Science and Systems Engineering, Okayama Pref. Univ., 2.Department of Communication Engineering, Okayama Pref. Univ.)
Keywords:
semiconductor,group-IV semiconductor alloy,GeSnC
GeSn is expected to be useful for optoelectronic devices because it becomes a direct-bandgap semiconductor when the Sn composition exceeds approximately 10%. However, the solid solubility of Sn in Ge is very low. In this study, we investigated GeSnC ternary alloys, in which C is co-doped to relieve the compressive strain induced by Sn. Stable atomic configurations were efficiently explored by combining density functional theory (DFT) calculations with Bayesian optimization based on a Naive Bayes (NB) model. Furthermore, electronic band structures were calculated to examine the effects of C co-doped on the band gap and electronic properties of GeSnC alloys.