First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

A detailed first-principles study of the diffusion behaviour of pointdefects in the O-terminated (0001) surface in wurtzite ZnO was performed.The O vacancy and interstitial are found to diffuse much more easily insurface than in bulk. The Zn vacancy has a similar migration barrier forboth bulk and surface, but has much smaller barrier for the diffuse-inprocess. The Zn interstitial is difficult to diffuse in the surfacedirectly, but it can diffuse into the bulk relatively easily. Specificvalues of corresponding migration barriers are obtained.