The self-diffusion coefficient of Zn in ZnO was derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method were used in order to determine migration barriers for vacancy, interstitial, and interstitialcy jumps. Zinc interstitials preferentially diffused to second nearest neighbor positions. They became mobile at as low as 90 to 130K and therefore allowed for rapid defect annealing. Under predominantly O-rich and n-type conditions self-diffusion occurs via a vacancy mechanism.

Diffusion of Zinc Vacancies and Interstitials in Zinc Oxide. P.Erhart, K.Albe: Applied Physics Letters , 2006, 88[20], 201918 (3pp)