First-Principles Calculations of Co Impurities and Native Defects in ZnO

Abstract

First-principles plane-wave pseudopotential calculations have been conducted to investigate Co impurities and native defects associated with oxygen excess in ZnO. The electronic states and formation energies are evaluated using the total energies of supercells. The electronic states indicate that Co impurities are donor-like, while native defects associated with oxygen excess are acceptor-like. Among the native defects, Zn vacancies are likely to be a dominant species in view of the much lower formation energy than those of the others. Calculations for Co impurity-Zn vacancy complexes imply that Co impurities stabilize Zn vacancies and hence oxygen excess in their vicinities. This is suggested to be a role of Co impurities at grain boundaries in ZnO varistor ceramics.