Band gap narrowing in nitrogen-doped La <inf>2</inf> Ti <inf>2</inf> O <inf>7</inf> predicted by density-functional theory calculations

Publication Type:
Journal Article
Citation:
Physical Chemistry Chemical Physics, 2015, 17 (14), pp. 8994 - 9000
Issue Date:
2015-04-14
Full metadata record
© 2015 the Owner Societies. In order to reveal the origin of enhanced photocatalytic activity of N-doped La 2 Ti 2 O 7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nitrogen solely substitutes for oxygen. Introducing the interstitial Ti atom into the N-doped La 2 Ti 2 O 7 photocatalyst still causes the formation of a localized energy state. Two nitrogen substitutions co-exist stably with one oxygen vacancy, creating a continuum energy band just above the valence band maximum. The formation of a continuum band instead of mid-gap states can extend the light absorption to the visible light region without increasing the charge recombination, explaining the enhanced visible light performance without deteriorating the ultraviolet light photocatalytic activity.
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