Sökning: onr:"swepub:oai:DiVA.org:liu-187731" >
Theoretical study o...
Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application
-
- Fadlallah, Mohamed M. (författare)
- Benha Univ, Egypt; Univ Regensburg, Germany
-
- Gogova-Petrova, Daniela (författare)
- Linköpings universitet,Halvledarmaterial,Tekniska fakulteten
-
(creator_code:org_t)
- ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD, 2022
- 2022
- Engelska.
-
Ingår i: MICRO AND NANOSTRUCTURES. - : ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD. - 2773-0123. ; 168
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Perovskite; Photocatalysis; Water splitting; Carbon dioxide reduction; Spintronics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas