Year: 2024
Type: article
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.
Authors: Yang Xiang, Hao Tang, Zihao Zhu, Bo Pang, Tingjun Zhou, Huahan Zhan, Junyong Kang, Yongliang Zhou
Institution: Xiamen University
Language: English
Topic: ZnO doping and properties
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4398255682