A comprehensive investigation of oxygen vacancy and interstitial diffusion in ZnO

was performed using ab initio total energy calculations with both the local density

approximation and the generalized gradient approximation. Based upon the

calculation results, oxygen octahedral interstitials were fast diffusers, contributing

to annealing processes, as well as being responsible for the self-diffusion of oxygen

for n-type ZnO, and oxygen vacancies were responsible for the self-diffusion of

oxygen for p-type ZnO.

First-Principles Study of Diffusion of Oxygen Vacancies and Interstitials in ZnO.

G.Y.Huang, C.Y.Wang, J.T.Wang: Journal of Physics - Condensed Matter, 2009,

21[19], 195403