期刊
THIN SOLID FILMS
卷 515, 期 24, 页码 8670-8673出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.tsf.2007.04.013
关键词
ZnO; luminescence; surface; oxygen vacancy; ab initio; DFT
The luminescence spectrum of ZnO exhibits, besides a UV band-edge recombination line, a broad visible band around 2.2-2.4 eV whose origin has not been satisfactorily established. Recently, analysis of the luminescence of nanostructured materials with high surface-to-volume ratios has led some authors to suggest that the band could be related to surface states. This work presents a novel ab initio study of the most relevant ZnO surfaces and their intrinsic point defects. It reveals the existence of intragap surface states 0.5 eV above the valence band maximum. If additional bulk defect levels are considered, several bulk-to-surface transitions are compatible with the observed visible luminescence. (c) 2007 Elsevier B.V. All rights reserved.
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