title: p-Type conductivity in N-doped ZnO: the role of the N(Zn)-V(O) complex.
abstract: Although nitrogen-doped zinc oxide has been fabricated as a light-emitting diode, the origin of its p-type conductivity remains mysterious. Here, by analyzing the surface reaction pathway of N in ZnO with first-principles density functional theory calculations, we demonstrate that the origin of p-type conductivity of N-doped ZnO can originate from the defect complexes of N(Zn)-V(O) and N(O)-V(Zn). Favored by the Zn-polar growth, the shallow acceptor of N(O)-V(Zn) actually evolves from the double-donor state of N(Zn)-V(O). While N(Zn)-V(O) is metastable, the p-doping mechanism of N(Zn)-V(O)→N(O)-V(Zn) in ZnO will be free from the spontaneous compensation from the intrinsic donors. The results may offer clearer strategies for doping ZnO p-type more efficiently with N.
authors.affiliation: State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, People's Republic of China. liulei@ciomp.ac.cn
authors.forename: Lei
authors.initials: L
authors.lastname: Liu
authors.forename: Jilian
authors.initials: J
authors.lastname: Xu
authors.forename: Dandan
authors.initials: D
authors.lastname: Wang
authors.forename: Mingming
authors.initials: M
authors.lastname: Jiang
authors.forename: Shuangpeng
authors.initials: S
authors.lastname: Wang
authors.forename: Binghui
authors.initials: B
authors.lastname: Li
authors.forename: Zhenzhong
authors.initials: Z
authors.lastname: Zhang
authors.forename: Dongxu
authors.initials: D
authors.lastname: Zhao
authors.forename: Chong-Xin
authors.initials: CX
authors.lastname: Shan
authors.forename: Bin
authors.initials: B
authors.lastname: Yao
authors.forename: D Z
authors.initials: DZ
authors.lastname: Shen