A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated (00•1) surface in wurtzite ZnO was performed. The O vacancy and interstitial were found to diffuse much more easily in surface than in bulk. The Zn vacancy had a similar migration barrier for both bulk and surface, but had much smaller barrier for the diffuse-in process. The Zn interstitial was difficult to diffuse in the surface directly, but it could diffuse into the bulk relatively easily. Specific values of corresponding migration barriers were obtained.

First-Principles Study of Diffusion Behaviour of Point Defects in the O-Terminated (0001) Surface in Wurtzite ZnO. G.Y.Huang, C.Y.Wang, J.T.Wang: Chinese Physics B, 2010, 19[1], 013101