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Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7321-8594
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2012 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 14, 4891-4897 p.Article in journal (Refereed) Published
Abstract [en]

The band gap reduction and effective utilization of visible solar light are possible by introducing the anionic hole-hole mediated coupling in Sr2Nb2O7. By using the first principles calculations, we have investigated the mono-and co-anionic doping (S, N and C) in layered perovskite Sr2Nb2O7 for the visible-light photocatalysis. Our electronic structure and optical absorption study shows that the mono- (N and S) and co-anionic doped (N-N and C-S) Sr2Nb2O7 systems are promising materials for the visible light photocatalysis. The calculated binding energies show that if the hole-hole mediated coupling could be introduced, the co-doped systems would be more stable than their respective mono-doped systems. Optical absorption curves indicate that doping S, (N-N) and (C-S) in Sr2Nb2O7 can harvest a longer wavelength of the visible light spectrum as compared to the pure Sr2Nb2O7 for efficient photocatalysis.

Place, publisher, year, edition, pages
2012. Vol. 14, no 14, 4891-4897 p.
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-93862DOI: 10.1039/c2cp23912dISI: 000301494400026ScopusID: 2-s2.0-84858690654OAI: diva2:524401
Swedish Research Council
QC 20120502Available from: 2012-05-02 Created: 2012-05-02 Last updated: 2014-06-03Bibliographically approved

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Wang, BaochangAhuja, Rajeev
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