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Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application
Benha Univ, Egypt; Univ Regensburg, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
2022 (English)In: MICRO AND NANOSTRUCTURES, ISSN 2773-0123, Vol. 168, article id 207302Article in journal (Refereed) Published
Abstract [en]

Motivated by the large scientific interest in development of double cation doping of SrTiO3 (STO) within the last years aiming to improve the water-splitting activity, electronic and ionic conductivity of STO, we study the effect of (La, X) and (Y, M) codoping (X = Al/Sc/Cr/Mn/Fe/Co/Ni/Mo, and M = Al/Cr/Mo) on the structure, electronic, magnetic, optical and photocatalytic properties (for water-splitting and CO2 reduction) of STO using spin-polarized hybrid density functional theory. In most considered cases, the X and M monodoping reduces the bandgap of STO more than the (La, X) and (Y, M) codoping, except for the case of (La, Ni) codoping. We found out La-/Y-doping, and (La/Y, Al)-/(La, Sc)-codoping cannot improve the conductivity of STO, while other monodopants and codopants can increase it. Our calculations have revealed that the best suited candidates for mono-/co-doped STO-based photocatalysts are Fe-/(La, Ni)-STO. Furthermore, we disclosed Fe-/Mn-/(La, Mn/Fe/Ni)-STO could be appropriate for spintronic applications.

Place, publisher, year, edition, pages
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD , 2022. Vol. 168, article id 207302
Keywords [en]
Perovskite; Photocatalysis; Water splitting; Carbon dioxide reduction; Spintronics
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-187731DOI: 10.1016/j.micrna.2022.207302ISI: 000835309600007OAI: oai:DiVA.org:liu-187731DiVA, id: diva2:1691364
Available from: 2022-08-30 Created: 2022-08-30 Last updated: 2022-08-30

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