Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application

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Fältnamn	Indikatorer	Metadata
000		02575naa a2200301 4500
001		oai:DiVA.org:liu-187731
003		SwePub
008		220830s2022 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-1877312 URI
024	7	a https://doi.org/10.1016/j.micrna.2022.2073022 DOI
040		a (SwePub)liu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Fadlallah, Mohamed M.u Benha Univ, Egypt; Univ Regensburg, Germany4 aut
245	1 0	a Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application
264	1	b ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD,c 2022
338		a print2 rdacarrier
520		a 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.
650	7	a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe
650	7	a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng
653		a Perovskite; Photocatalysis; Water splitting; Carbon dioxide reduction; Spintronics
700	1	a Gogova-Petrova, Danielau Linköpings universitet,Halvledarmaterial,Tekniska fakulteten4 aut0 (Swepub:liu)dango64
710	2	a Benha Univ, Egypt; Univ Regensburg, Germanyb Halvledarmaterial4 org
773	0	t MICRO AND NANOSTRUCTURESd : ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTDg 168q 168x 2773-0123
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-187731
856	4 8	u https://doi.org/10.1016/j.micrna.2022.207302

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