Theoretical study of Fe-doped p-type ZnO

Based on first-principles calculations, we present a study for p-type ZnO doping. We find that by doping Fe into the p-type ZnO, the resulting FeZn–2NO complex is a stable acceptor that has shallower ε(0/−) transition level and lower formation energy in comparison with the isolated NO. Moreover, the FeZn–VZn pair is another resulting defect that is a shallow acceptor, for which the minimum formation energy occurs at the O-rich limit. As parent defects, FeZn behave as deep donor that do not lead to overcompensation. Therefore, Fe-related acceptor complexes may be promising candidates for p-type ZnO doping.