Journal
APPLIED PHYSICS LETTERS
Volume 90, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2731707
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The energy band structures and density of states for N-doped and N:H-doped anatase TiO2 are calculated based on the first-principles density-functional theory. For N-doped TiO2, there appear two isolated states above the top of the valence band and the band gap narrowing is very small. With the same nitrogen dopant concentration, N:H doping yields a significant band gap narrowing. The calculated results support our experimental data that N:H-doped TiO2 exhibited higher visible-light photocatalytic efficiency than the N-doped one. (c) 2007 American Institute of Physics.
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