Journal
ADVANCED MATERIALS
Volume 23, Issue 20, Pages 2343-+Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201003603
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Funding
- NSF MRSEC [DMR05-20415]
- Saint-Gobain Research
- NSF [DMR070072N, CHE-0321368]
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The mechanism behind the visible-light absorption in N-doped titania is resolved through first-principles calculations of the formation energies and excitation energies of the relevant N-related defects in anatase and rutile TiO2. The results indicate that substitutional N-O is the source of the visible-light absorption through the photo-excitation of a localized electron from the N-O to the extended conduction- band states.
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