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