Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2



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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 NO is the source of the visible-light absorption through the photo-excitation of a localized electron from the NO to the extended conduction-band states.