Abstract
Several complex dynamical phenomena have been observed in heavily doped Si, but a comprehensive account of the underlying atomic-scale processes is lacking. We report a wide array of first-principles calculations in terms of which we give such a comprehensive account. In particular, we find that vacancies , As pairs, complexes, and higher-order complexes play distinct roles in the observed dopant deactivation, reactivation, and anomalous diffusion. The latter is mediated by mobile complexes that form in “prepercolation” patches of a very high dopant concentrations and gives rise to fast As clustering at moderate temperatures. Our results are quantitative and in agreement with experimental numbers where available.
- Received 7 February 1996
DOI:https://doi.org/10.1103/PhysRevLett.76.4753
©1996 American Physical Society