First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania

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Title: First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania
Authors: Long, Run
English, Niall J.
Permanent link: http://hdl.handle.net/10197/2722
Date: 2-Apr-2009
Abstract: The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band are responsible for experimentally observed redshifts in the optical absorption edge. For W-doping, W 5d states below the conduction band lead to band gap narrowing; the transition energy is reduced by 0.2 eV. Addition of W to the N-doped system yields significant band gap narrowing gap by 0.5 eV. This rationalizes recent experimental data which showed that N/W-doped titania exhibits higher visible-light photocatalytic efficiency than either N- or W-doping alone.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of material: Journal Article
Publisher: American Institute of Physics
Copyright (published version): 2009 American Institute of Physics
Keywords: Titania;Anatase;Density functional theory;Nitrogen;Tungsten;N/W-doped;Electronic structure;TiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1063/1.3114608
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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