Possible mechanisms of PV and V2 annealing in Si were considered. The approach included a combination of density functional theory and lattice kinetic Monte Carlo simulations. Density functional theory was used to find the binding energies and jump barriers for P–V and V–V pairs at various separations (from 1 to 3 interatomic bonds between complex constituents) and in various charge states. The mobility and interaction of vacancies and vacancy complexes was simulated by lattice kinetic Monte Carlo methods, with event probabilities being calculated on the basis of the energies found from ab initio calculations.

Annealing of Vacancy Complexes in P-Doped Silicon. M.G.Ganchenkova, V.A.Borodin, R.M.Nieminen: Nuclear Instruments and Methods in Physics Research Section B, 2005, 228[1-4], 218-25