DFT study on formation energy of binary group IV semiconductor crystals (I)

Group IV compound semiconductors such as SiSn, GeSn, and SiGe are attracting attention as materials for electronic and optical devices. Their stable atomic configurations have been investigated in several experiments and theoretical calculations. In this study, we carried out density functional theory (DFT) calculations to examine the stable atomic configurations of Sn atoms in the Si (Ge) bulk up to a 50 % Sn concentration and Ge atoms in the Si bulk up to a 50 % Ge concentration, covering all independent atomic configurations while taking into account the symmetry of the crystal structure models.