Abstract
Although nitrogen-doped zinc oxide has been fabricated as a light-emitting diode, the origin of its -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 -type conductivity of N-doped ZnO can originate from the defect complexes of and . Favored by the Zn-polar growth, the shallow acceptor of actually evolves from the double-donor state of . While is metastable, the -doping mechanism of in ZnO will be free from the spontaneous compensation from the intrinsic donors. The results may offer clearer strategies for doping ZnO -type more efficiently with N.
- Received 4 February 2012
DOI:https://doi.org/10.1103/PhysRevLett.108.215501
© 2012 American Physical Society