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dc.contributor.authorCheng, Z.
dc.contributor.authorLiu, T.
dc.contributor.authorYang, C.
dc.contributor.authorGan, H.
dc.contributor.authorZhang, Feiwu
dc.contributor.authorCheng, J.
dc.date.accessioned2017-01-30T11:14:19Z
dc.date.available2017-01-30T11:14:19Z
dc.date.created2012-01-24T20:00:32Z
dc.date.issued2012
dc.identifier.citationCheng, Zhijun and Liu, Tingyu and Yang, Chenxing and Gan, Haixiu and Zhang, Feiwu and Cheng, Jianyu. 2012. Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation. Journal of Physics and Chemistry of Solids. 73 (2): pp. 302-307.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/9683
dc.identifier.doi10.1016/j.jpcs.2011.10.020
dc.description.abstract

Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the components of the defect states, the relationship with the bulk states and the way in which these electrons occupying the defect states are distributed in the real space. We find that the origin of the visible light photoactivity should be due to the transition of the excited electrons from the defect states sigma subscript g orbital to the sigma subscript u orbital in the upper conduction bands, rather than arising from the reduction of the band gap. The calculated results indicate that the localized defect states induced by the neutral and doubly ionized oxygen vacancies are all located in the band gap.

dc.publisherPergamon
dc.subjectD. Electronic structure
dc.subjectC. Ab-initio calculations
dc.subjectA. Oxides
dc.subjectD. Defects
dc.titleStudy on the electronic structures of the reduced anatase TiO2 by the first-principle calculation
dc.typeJournal Article
dcterms.source.volume73
dcterms.source.number2
dcterms.source.startPage302
dcterms.source.endPage307
dcterms.source.issn00223697
dcterms.source.titleJournal of Physics and Chemistry of Solids
curtin.note

NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Physics and Chemistry of Solids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Physics and Chemistry of Solids , 73, (2) 2012. http://dx.doi.org/10.1016/j.jpcs.2011.10.020

curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access


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