Ab initio insights into the visible luminescent properties of ZnO

Joan Daniel Prades; Albert Cirera; Joan Ramon Morante; Albert Cornet

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Ab initio insights into the visible luminescent properties of ZnO

机译：从头开始了解ZnO的可见发光特性

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摘要

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.

机译：ZnO的发光光谱除了具有UV带-边缘复合线以外，还具有约2.2-2.4eV的宽可见带，其起源尚未令人满意。近来，对具有高表面体积比的纳米结构材料的发光的分析导致一些作者提出，该带可能与表面状态有关。这项工作提出了最相关的ZnO表面及其内在缺陷的从头开始的新研究。它揭示了在价带最大值之上0.5 eV的能隙内部表面状态的存在。如果考虑其他的体缺陷水平，则几个体-表面过渡与所观察到的可见发光相容。

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来源
《Thin Solid Films》 |2007年第24期|8670-8673|共4页
作者
Joan Daniel Prades; Albert Cirera; Joan Ramon Morante; Albert Cornet;
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作者单位

EME/CeRMAE/IN~2UB, Departamenl d'Electronica, Untversitat de Barcelona, C/Marti i Franques, 1, E-08028 Barcelona, Spain;

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原文格式 PDF
正文语种 eng
中图分类工程材料学;
关键词
ZnO; luminescence; surface; oxygen vacancy; Ab initio; DFT;

机译：氧化锌;发光表面;氧空位从头算起;DFT;

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Ab initio insights into the visible luminescent properties of ZnO

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