Integrated Framework of DFT, Empirical potentials and Full Lattice Atomistic Kinetic Monte-Carlo to Determine Vacancy Diffusion in SiGe

Abstract

To simulate the point-defect diffusion in atomic scale, the software platform with a full lattice atomistic kinetic Monte-Carlo (AKMC) capability was developed. In this platform, the theoretical values of migration frequencies and barriers depending on the configuration of the nearest neighbors were automatically calculated by linking the simulator with the density functional theory (DFT) and classical molecular dynamics (CMD) tools. Ge mole fraction dependent diffusivity of a vacancy in SiGe was extracted in this work.