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APPLIED PHYSICS LETTERS
Volume 87, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1991982
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We present first-principles density-functional calculations for the electronic properties of nitrogen(N)-doped as well as carbon(C)-doped titanium dioxide (TiO2). We find that the bands originating from N (C) 2p states appear in the band gap of TiO2, but the mixing of N (C) with O 2p states is too weak to produce a significant band-gap narrowing. Our results are consistent with several recent experimental data of N-doped TiO2, where the absorption of visible light is due to isolated N 2p states above the valence-band maximum of TiO2 rather than due to a band-gap narrowing. (c) 2005 American Institute of Physics.
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