Journal
APPLIED PHYSICS LETTERS
Volume 100, Issue 18, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4709486
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Funding
- Swedish Research Council (VR)
- Swedish Research Council (FORMAS)
- SWECO
- Swedish Energy Agency (Energimydigheten)
- Higher Education Commission (HEC) of Pakistan
- Wenner-gren Foundation
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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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4709486]
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