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

Journal Article · Mon Mar 30 04:00:00 EDT 2009 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3114608· OSTI ID:21176082

Long, Run; English, Niall J ^[1]

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1. SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, Conway Institute of Biomolecular and Biomedical Research, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4 (Ireland)

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.

• OSTI ID: 21176082
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 13 Vol. 94; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
NITROGEN
PHOTOCATALYSIS
PHOTOCHEMISTRY
RED SHIFT
SEMICONDUCTOR MATERIALS
TITANIUM OXIDES
TUNGSTEN