Fadlallah, Mohamed M. and Gogova, D. (2022) Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application. MICRO AND NANOSTRUCTURES, 168: 207302. ISSN , 2773-0123
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CO-DOPED SRTIO3; ELECTRICAL-CONDUCTIVITY; HYDROTHERMAL SYNTHESIS; ANODE MATERIALS; LA; CERAMICS; NONMETAL; Perovskite; Photocatalysis; Water splitting; Carbon dioxide reduction; Spintronics |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 31 Jan 2024 13:29 |
| Last Modified: | 31 Jan 2024 13:29 |
| URI: | https://pred.uni-regensburg.de/id/eprint/57901 |
Actions (login required)
 |
View Item |
