Vacancy-assisted diffusion in silicon: A three-temperature-regime model

In this Letter we report kinetic lattice Monte Carlo simulations of vacancy-assisted diffusion in silicon. We show that the observed temperature dependence for vacancy migration energy is explained by the existence of three diffusion regimes for divacancies. This characteristic has been rationalized with an analytical model. In the intermediate temperature regime the divacancy dissociation plays a key role and an effective migration energy E-v(m)similar to 2 eV is predicted, computed from either full ab initio values or mixed with experimental ones. The exact position of this temperature regime strongly depends on vacancy concentration. Previous contradictory experimental results are revisited using this viewpoint.