p-Type Conductivity in N-Doped ZnO: The Role of the NZnVO Complex

Lei Liu, Jilian Xu, Dandan Wang, Mingming Jiang, Shuangpeng Wang, Binghui Li, Zhenzhong Zhang, Dongxu Zhao, Chong-Xin Shan, Bin Yao, and D. Z. Shen
Phys. Rev. Lett. 108, 215501 – Published 23 May 2012

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 NZnVO and NOVZn. Favored by the Zn-polar growth, the shallow acceptor of NOVZn actually evolves from the double-donor state of NZnVO. While NZnVO is metastable, the p-doping mechanism of NZnVONOVZn 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.

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  • Received 4 February 2012

DOI:https://doi.org/10.1103/PhysRevLett.108.215501

© 2012 American Physical Society

Authors & Affiliations

Lei Liu1,*, Jilian Xu1,2, Dandan Wang1,2, Mingming Jiang1, Shuangpeng Wang1, Binghui Li1, Zhenzhong Zhang1, Dongxu Zhao1, Chong-Xin Shan1, Bin Yao3, and D. Z. Shen1,†

  • 1State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, No.3888 Dongnanhu Road, Changchun, 130033, People’s Republic of China
  • 2Graduate School of the Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
  • 3State Key Laboratory of Superhard Materials and College of Physics, Jilin University, Changchun 130023, People’s Republic of China

  • *liulei@ciomp.ac.cn
  • shendz@ciomp.ac.cn

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Vol. 108, Iss. 21 — 25 May 2012

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