| Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach. | |
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MedLine Citation:
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PMID: 21701732 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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In this study, we have used cation-passivated codoping of Nb with Ga/In and also of W with Zn/Cd to modulate the band structure of anatase-TiO(2) to extend absorption to longer visible-light wavelengths. We adopted generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange and correlation. It has been found that (W, Cd)-doped TiO(2) should be a strong candidate for visible-light photocatalyst materials owing to the largest extent of band gap narrowing and the formation of continuum band, without movement of the valence band. It is argued that this design principle for band-edge modification can also be applied to other wide-band-gap semiconductors. |
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Authors:
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Run Long; Niall J English |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-6-24 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: - ISSN: 1463-9084 ISO Abbreviation: - Publication Date: 2011 Jun |
Date Detail:
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Created Date: 2011-6-24 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland. run.long@ucd.ie niall.english@ucd.ie. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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