Diffusion and clustering of lattice vacancies in Si as a function of temperature, concentration, and interaction range were investigated by kinetic lattice Monte Carlo simulations. It was found that higher temperatures lead to larger clusters with shorter lifetimes on average, which grow by attracting free vacancies, while clusters at lower temperatures grow by the aggregation of smaller clusters. Long interaction ranges produce enhanced diffusivity and fewer clusters. Greater vacancy concentrations lead to more clusters, with fewer free vacancies, but the size of the clusters was largely independent of concentration. Vacancy diffusivity was shown to obey power law behavior over time, and the exponent of this law was shown to increase with concentration, at fixed temperature, and decrease with temperature, at a fixed concentration.

Vacancy Clustering and Diffusion in Silicon - Kinetic Lattice Monte Carlo Simulations. B.P.Haley, K.M.Beardmore, N.Grønbech-Jensen: Physical Review B, 2006, 74[4], 045217 (7pp)