| Title: | Band gap engineering of (N, Ta)-codoped TiO_2 : A first-principles calculation
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| 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 |
