First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO Original Research Article

Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that SbZn–4NO have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, SbZn–4NO complex can form better p-type conductivity than SbZn–2VZn, which may be strongly compensated by SbZn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.