A set of interaction potentials for vacancy-assisted As diffusion were derived via first-principles pseudopotential calculations. Important reactions, such as As + V ↔ AsV, AsV + As ↔ As2V, AsV + V ↔ AsV2, As + As ↔ As2 and V + V ↔ V2, were considered. The results demonstrated that an AsV pair could attract another As atom, due to the binding between the As and the vacancy. It was found that the existence of another As atom nearby greatly reduced the migration barrier for a vacancy which moved between the two As atoms. The AsV could also attract another vacancy. The binding force arose mainly from the binding of 2 vacancies, rather than from that of the AsV pair. Potential energy diagrams were obtained which provided insight into the dynamic processes of As-dopant redistribution in Si.

Interaction Potentials for Vacancy-Assisted As Diffusion in Silicon. J.Xie, S.P.Chen: Journal of Physics - Condensed Matter, 1999, 11[38], 7219-26