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Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, 181903- p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of pure Sr2Nb2O7 and its electronic band position are being aligned with respect to the water oxidation/reduction potential level using hybrid functional (HSE06) theory. The experimental band gap (3.90 eV) of pure Sr2Nb2O7 can be reproduced (3.92 eV) using this level of theory. The cationic-anionic co-doping (Mo-N) in layered perovskite Sr2Nb2O7 structure reduces the band gap significantly, and its electronic band position is excellent for the visible-light photocatalysis. The respective cationic and anionic mono-doped systems create an occupied or unoccupied impurity states in the band gap, which can reduce the efficiency of the photocatalysis.

Place, publisher, year, edition, pages
2012. Vol. 100, no 18, 181903- p.
Keyword [en]
Augmented-Wave Method, Hydrogen Generation, O-2, H-2, Exchange, Energy
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-100946DOI: 10.1063/1.4709486ISI: 000303598600019ScopusID: 2-s2.0-84862525748OAI: diva2:546183
Swedish Research Council
QC 20120822Available from: 2012-08-22 Created: 2012-08-22 Last updated: 2012-08-22Bibliographically approved

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Ahuja, Rajeev
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