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Hybrid density functional study on SrTiO 3 for visible light photocatalysis
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-5069-3245
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 37, no 16, 11611-11617 p.Article in journal (Refereed) Published
Abstract [en]

Hybrid Density Functional calculations have been performed on the electronic structure of anionic mono- (S, N, P, and C) and co-doped (N-N, N-P, N-S, P-P) SrTiO 3 to improve their visible light photocatalytic activity. The electronic band position of doped system has been aligned with respect to the water oxidation/reduction potential. The electronic band position and optical absorption study shows that the mono- (S) and co-doped (N-N, N-P and P-P) SrTiO 3 systems are promising materials for the visible-light photocatalysis. The calculated binding energies show that the co-doped systems are more stable than their respective mono-doped systems.

Place, publisher, year, edition, pages
2012. Vol. 37, no 16, 11611-11617 p.
Keyword [en]
Doped system, Electronic band allignment, Hybrid density functional calculations, Optical absorption
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-100293DOI: 10.1016/j.ijhydene.2012.05.038ISI: 000307147500005Scopus ID: 2-s2.0-84863779260OAI: oai:DiVA.org:kth-100293DiVA: diva2:543211
Funder
Swedish Research Council
Note

QC 20120807

Available from: 2012-08-07 Created: 2012-08-06 Last updated: 2017-12-07Bibliographically approved

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Liu, Peng

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