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Publication

Title:Band gap engineering of (N, Ta)-codoped TiO_2 : A first-principles calculation
Authors:R. Long and N.J. English, 2009
Abstract: The electronic properties and photocatalytic activity of X (N, C)/transition metal (TM = Ta, Hf, Fe)-codoped anatase TiO2 have been investigated using density functional theory. It was found that only the (N, Ta)-codoping case narrows the band gap significantly by about 0.48 eV, driven by the continuum-like p–d hybridized states above the top of valence band and d states at the bottom of conduction band. The calculated energy results suggest that codoping of Ta with N can increase the N concentration in N-doped TiO2 based on energy results.
ICHEC Project:Computational Modelling of Materials for Artificial Photosynthesis
Publication:Chemical Physics Letters, 478, pp. 175-179
URL: http://doi.org/10.1016/j.cplett.2009.07.084
Status: Published

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