A pathway to p-type conductivity in (nN, B)-codoped ZnO

Based on first-principles calculations, we present a study for p-type ZnO doping. We find that N-B complex cannot realize p-type ZnO because N-B forms a fully passive complex, while N-B-VZn complex is demonstrated as having a weak p-type conductivity under O-rich conditions. Interestingly, we further find that 3N-B complex is a stable acceptor that has shallower transition level and lower formation energy under Zn-rich conditions. We expect this study to be helpful in synthesizing good p-type ZnO by controlling (N, B) codoping.