Electronic properties of N- and C-doped TiO2

Jung-Yup Lee; Park, Jaewon; Jun-Hyung Cho
July 2005
Applied Physics Letters;7/4/2005, Vol. 87 Issue 1, p011904
Academic Journal
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.


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