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Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation
Long, Run; English, Niall J.
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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology
Keyword(s): (N, Ta)-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): Elsevier
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:54 Last Updated: 2018-10-11 15:30:54