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Screened hybrid den...
Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis
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- Nisar, Jawad (author)
- Uppsala universitet,Materialteori
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- Pathak, Biswarup (author)
- Uppsala universitet,Materialteori
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- Ahuja, Rajeev (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- AIP Publishing, 2012
- 2012
- English.
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In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 100:18, s. 181903-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Augmented-Wave Method
- Hydrogen Generation
- O-2
- H-2
- Exchange
- Energy
Publication and Content Type
- ref (subject category)
- art (subject category)
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