Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3114608
Keywords
ab initio calculations; catalysis; conduction bands; density functional theory; nitrogen; photochemistry; semiconductor doping; semiconductor materials; titanium compounds; tungsten; valence bands
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Funding
- Irish Research Council for Science, Engineering and Technology
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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.
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