Affiliation:
1. Fujian Provincial Key Laboratory of Semiconductor Materials and Applications CI Center for OSED College of Physics Science and Technology Xiamen University Xiamen 361005 P. R. China
2. State Key Laboratory of Physical Chemistry of Solid Surface Xiamen University Xiamen 361005 China
Abstract
Electronic properties of intrinsic ZnO, N‐doped ZnO, and Al–N‐codoped ZnO of both hexagonal wurtzite (HW) and zincblende (ZB) structures are 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 implies the difficulty and instability of N‐doped ZnO. In Al–N‐codoped 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 indicates that the ZB structure favors the achieving of p‐type doping.