A first-principles study was made of vacancy-induced self-diffusion in crystalline Si. Starting from a fully relaxed configuration with a neutral vacancy, local diffusion paths were sought. The diffusion of the vacancy proceeded by hops to first nearest neighbor with an energy barrier of 0.40eV in agreement with experimental results. Competing mechanisms were identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

Sampling the Diffusion Paths of a Neutral Vacancy in Silicon with Quantum Mechanical Calculations. F.El-Mellouhi, N.Mousseau, P.Ordejón: Physical Review B, 2004, 70[20], 205202