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Mechanism of Visible‐Light Photocatalysis in Nitrogen‐Doped TiO 2
Author(s) -
Varley J. B.,
Janotti A.,
Van de Walle C. G.
Publication year - 2011
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201003603
Subject(s) - rutile , materials science , anatase , photocatalysis , visible spectrum , doping , photochemistry , absorption (acoustics) , excitation , conduction band , electron excitation , electron , optoelectronics , chemical physics , atomic physics , chemical engineering , catalysis , biochemistry , chemistry , electrical engineering , engineering , composite material , physics , quantum mechanics
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 TiO 2 . 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.