It was recalled that very different concentration dependences of As diffusion in heavily doped samples were observed, and that a consistent explanation of the underlying atomic processes was lacking. An extensive first-principles study of As-vacancy interactions in heavily-doped material was presented here which quantitatively explained the driving mechanism of the observed enhanced diffusion and revealed the time-dependence of the redistribution of dopant atoms. By checking the details of the As-vacancy interaction potential, and the time-dependence of diffusion and clustering, it was found that the discrepancies between different experiments and between different atomistic simulations eventually disappeared.

Diffusion and Clustering in Heavily Arsenic-Doped Silicon - Discrepancies and Explanation. J.Xie, S.P.Chen: Physical Review Letters, 1999, 83[9], 1795-8