Concentration of intrinsic defects and self-diffusion in GaSb

Early experiments have determined that the gallium and antimony diffusivities in gallium antimonide are similar, whereas recent more precise studies demonstrate that gallium diffuses up to three orders of magnitude faster than antimony. In the present study using electronic structure calculations we predict the concentrations and migration enthalpy barriers of important defects in gallium antimonide. It is predicted that the asymmetric self-diffusion in gallium antimonide is due to the insufficient concentration of the point defects that can facilitate the antimony transport. The results are in excellent agreement with the recent experimental evidence and theoretical studies in gallium antimonide and related materials.