The electronic properties of native interstitials in ZnO

Abstract

To investigate the role of interstitial geometry, we reported ab initio calculations of octahedrally and tetrahedrally native interstitials in ZnO, using the full-potential linear muffin-tin orbital method. The results show that both zinc interstitials could contribute to the native n-type conduction in ZnO, meanwhile, the zinc vacancy and octahedral oxygen interstitial may contribute to the p-type conduction in ZnO. We also suggest that the 31 and 61 meV donors found by temperature-dependent Hall experiment originate from tetrahedral- and octahedral zinc interstitials, respectively, based on their charge distribution. It is noticeable that tetrahedral interstitials cause stronger interaction between interstitials and its neighboring atoms than that of octahedral interstitials.