First-principles calculations were made of various complex dynamic phenomena in heavily doped material. In particular, it was found that vacancies, AsV pairs, As2V complexes. and higher-order AsnVm complexes played distinct roles in dopant deactivation, re-activation and anomalous diffusion. The latter processes were mediated by mobile As2V complexes that formed in pre-percolation patches of very high dopant concentration and gave rise to rapid As clustering at moderate temperatures. These quantitative results agreed with available experimental data.

M.Ramamoorthy, S.T.Pantelides: Physical Review Letters, 1996, 76[25], 4753-6