Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations

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Title: Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
Authors: Long, Run
English, Niall J.
Permanent link: http://hdl.handle.net/10197/2789
Date: 8-Oct-2010
Abstract: The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, leading to band gap narrowing. For Zr-doping, Zr 4d orbitals reside well into the conduction band, with essentially no band gap change. For F/Zr–codoping, the electronic structure is similar to that for F–monodoping, where Ti3+ gap states are induced by both the oxygen vacancy and F dopant. The influence of oxygen vacancies indicates that interplay between dopants and oxygen vacancies is key for improvement of photocatalytic activity. The theoretical findings present a reasonable explanation of recent experimental results.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Other funder
Type of material: Journal Article
Publisher: Elsevier
Journal: Chemical Physics Letters
Volume: 498
Issue: 4-6
Start page: 338
End page: 344
Copyright (published version): 2010 Elsevier B.V.
Keywords: F/Zr codopingOxygen vacancyElectronic structureTiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1016/j.cplett.2010.09.006
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

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