First‐principles Study of the Al‐N co‐doped Zincblende ZnO

Electronic properties of intrinsic ZnO, N doped ZnO and Al‐N co‐doped ZnO of both hexagonal wurtzite (HW) and zinc blende (ZB) structures were investigated by first‐principles calculations. Both N doped ZB‐ZnO and N doped HW‐ZnO achieve p‐type transition by the introduction of N‐2p states, forming shallow acceptor levels above the valence band. However, the positive impurity formation energy implied the difficulty and instability of N‐doped ZnO. In Al‐N co‐doped ZnO, the Al elements compensate the p‐type doping effect, but partially enhance the solubility of N. Furthermore, the comparison of the electronic properties between HW‐ZnO and ZB‐ZnO, indicated that the ZB structure favors the achieving of p‐type doping.This article is protected by copyright. All rights reserved.