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First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania
Long, Run; English, Niall J.
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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology
Keyword(s): Titania; Anatase; Density functional theory; Nitrogen; Tungsten; N/W-doped; Electronic structure; TiO2; Titanium dioxide; Doped semiconductors; Density functionals
Publication Date:
Type: Journal article
Peer-Reviewed: Unknown
Language(s): English
Institution: University College Dublin
Publisher(s): American Institute of Physics
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:56 Last Updated: 2018-10-11 15:30:57