Theoretical study of deposition-induced point defects in ZnO

Using density functional theory based molecular dynamics simulations, we have investigated plasma – ZnO(0001) interactions for four different surface sites. The influence of 30eV Ar, Zn, and O bombardment on atomic and electronic modifications of ZnO(0001) has been explored. We observe exchange diffusion, channeling, O2 desorption, formation of Frenkel pairs and vacancies, Ar incorporation, and O vacancy – Zn interstitial cluster formation, which is significant for growth and properties. Zn and O form covalent and ionic bonds in ZnO, which are severed and rearranged in the vicinity of defects. These electronic structure changes may in turn alter the transport properties.