Annealing of vacancy complexes in P-doped silicon

In this paper we discuss possible mechanisms of PV and V2 annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V and V-V pairs at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility and interaction of vacancies and vacancy complexes is simulated by LKMC with event probabilities calculated based on the energies from ab initio calculations.