Monte Carlo study of vacancy-mediated impurity diffusion in silicon

We present a kinetic lattice Monte Carlo study of the behavior of a dopant flux driven by a vacancy gradient, associated with the diffusion of substit utional impurities via a vacancy mechanism in silicon. Recent ab initio res ults are used for a quantitative description of the impurity-vacancy intera ction. We find a dopant flux smaller than, but in the same direction as, th at predicted by the pair diffusion model, with the deviation greatest at hi gh temperatures.