Characterization of As-doped, p-type ZnO by x-ray absorption near-edge structure spectroscopy: Theory

摘要

Vaithianathan et al. [Appl. Phys. Lett. 88, 112103 (2006)] measured x-ray absorption near-edge structure (XANES) of As-doped ZnO and analyzed it as evidence for As_O acceptors. However, upon carrying out first principles calculations, we found that the simulated XANES spectrum for As_O is very different from that observed. Instead, the simulated spectrum for As_(Zn)-2V_(Zn) defect complex, which is predicted to be an acceptor [S. Limpijumnong et al., Phys. Rev. Lett. 92, 155504 (2004)], is far more consistent with the XANES data. The combination of our study, with the XANES of Vaithianathan et al. might be, until now, the strongest support for the As_(Zn)-2V_(Zn) model.