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

Zhang, J; Dang, W; Ao, Z; Cushing, SK; Wu, N

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

Zhang, J Dang, W Ao, Z

Cushing, SK Wu, N

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Publication Type:: Journal Article
Citation:: Physical Chemistry Chemical Physics, 2015, 17 (14), pp. 8994 - 9000
Issue Date:: 2015-04-14

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Field	Value	Language
dc.contributor.author	Zhang, J	en_US
dc.contributor.author	Dang, W	en_US
dc.contributor.author	Ao, Z https://orcid.org/0000-0003-0333-3727	en_US
dc.contributor.author	Cushing, SK	en_US
dc.contributor.author	Wu, N	en_US
dc.date.issued	2015-04-14	en_US
dc.identifier.citation	Physical Chemistry Chemical Physics, 2015, 17 (14), pp. 8994 - 9000	en_US
dc.identifier.issn	1463-9076	en_US
dc.identifier.uri	http://hdl.handle.net/10453/123362
dc.description.abstract	© 2015 the Owner Societies. In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 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 La2Ti2O7 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.	en_US
dc.relation.ispartof	Physical Chemistry Chemical Physics	en_US
dc.relation.isbasedon	10.1039/c5cp00157a	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Band gap narrowing in nitrogen-doped La<inf>2</inf>Ti<inf>2</inf>O<inf>7</inf> predicted by density-functional theory calculations	en_US
dc.type	Journal Article
utslib.citation.volume	14	en_US
utslib.citation.volume	17	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	open_access
pubs.issue	14	en_US
pubs.publication-status	Published	en_US
pubs.volume	17	en_US

Abstract:

© 2015 the Owner Societies. In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 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 La2Ti2O7 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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http://hdl.handle.net/10453/123362