First-principles study of diffusion of oxygen vacancies and interstitials in ZnO.

A comprehensive investigation of oxygen vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Based on our calculation results, oxygen octahedral interstitials are fast diffusers, contributing to annealing processes, as well as being responsible for the self-diffusion of oxygen for n-type ZnO, and oxygen vacancies are responsible for the self-diffusion of oxygen for p-type ZnO.