Atomistic Calculation of Oxygen Diffusivity in Crystalline Silicon

A theoretical calculation of the diffusivity of oxygen in crystalline silicon is presented based on constrained path energy minimization and jump rate theory using an empirical interatomic potential, which was recently developed by us for modeling the interactions between silicon and oxygen atoms. The calculations predict that an oxygen atom jumps in a (110) plane from one bond-center site to another. The saddle point configuration is farther away from the starting configuration than the midpoint along the path. The oxygen diffusivity is predicted as $D=0.025\mathrm{}\exp (-2.43\mathrm{eV}{/k}_{B}T){\mathrm{cm}}^2/\sec$ and is in excellent agreement with experiments.