We identified the states of intrinsic point defects underlying the self-diffusion in Si and clarified the change of dominant diffusion mechanism responsible for the self-diffusion over a wide temperature range using ab initio method. We presented a reliable self-diffusion model that the mechanisms of vacancies and self-interstitials dominate below and above 1220 K, respectively. Our calculations provided a clear picture of Si self-diffusion at lower and higher temperature ascribed to single point defects rather than extended defects. The calculations also provided valuable information on the energy levels and the thermal equilibrium concentrations of point defects, which are highly controversial in experimental reports due to detection limits.

• Received 4 April 2010

DOI:https://doi.org/10.1103/PhysRevB.81.193203