Applied Physics Letters · 2006 · 38 citations · 17 references
Natural SciencesMaterials EngineeringMaterials ScienceElectronic MaterialsInorganic ChemistrySpectroscopyAb Initio MethodsAbsorption SpectroscopyElectronic Band StructureInorganic SpectroscopyX-ray CrystallographyX-ray SpectroscopyDefect StructuresElectronic Structure DeterminationFirst-principles ModelingNear-edge X-ray Absorption Fine Structure SpectroscopyX-ray Absorption Near Edge StructureX-ray Absorption SpectroscopyX-ray Spectroscopy Simulation
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 AsO acceptors. However, upon carrying out first principles calculations, we found that the simulated XANES spectrum for AsO is very different from that observed. Instead, the simulated spectrum for AsZn–2VZn 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 AsZn–2VZn model.
17