A kinetic lattice Monte Carlo study was made of the behavior of a dopant flux, driven by a vacancy gradient, which was associated with the diffusion of substitutional impurities via a vacancy mechanism. Previous ab initio results were used in a quantitative description of the impurity-vacancy interaction. A dopant flux was found which was smaller than, but in the same direction as, that predicted by the pair diffusion model; with the deviation being greatest at high temperatures. The dopant flux decreased if long-range interactions were taken into account.

Monte Carlo Study of Vacancy-Mediated Impurity Diffusion in Silicon M.M.Bunea, S.T.Dunham: Physical Review B, 2000, 61[4], R2397-400