A kinetic lattice Monte Carlo study was made of the behavior of a dopant flux driven by a vacancy gradient, associated with the diffusion of substitutional impurities via a vacancy mechanism in silicon. Ab initio results were used for a quantitative description of impurity-vacancy interactions. 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.

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