Ogunniranye, I. B. and Oyewande, Oluwole E. and Atsue, T. and Usikalu, M.R. (2021) Influence of Transition Metal Doping on the Structural and Electronic Behaviour of Quaternary Double Perovskite, Cs2AgInCl6, using First- Principles Calculations. In: 4th International Conference on Science and Sustainable Development, 2021, Online.
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Abstract
Recently, direct bandgap double perovskites are becoming more popular among researchers in the photovoltaic community owing to their potential to address issues of lead (Pb) toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, In-Ag based direct bandgap double perovskite, Cs2AgInCl6 (CAIC), is treated with transition metal doping to improve its material properties. Investigations of structural and electronic properties of Cu-doped CAIC, Cs2Ag1−xCuxInCl6, are done using ab-initio calculations with density functional theory (DFT) and virtual crystal approximation (VCA). With the introduction of Cu-dopant, obtained results show improvement in the structural and electronic behaviour of CAIC. Based on obtained results, transition metal (Cu) doping is a viable means of treating double perovskites - by tuning their material properties suitable for an extensive range of photovoltaics, solar cells and optoelectronics.
| Item Type: | Conference or Workshop Item (Paper) |
|---|---|
| Uncontrolled Keywords: | Virtual crystal approximation; DFT; solid solution; optimized lattice parameter; Cu-doping |
| Subjects: | Q Science > QC Physics |
| Divisions: | Faculty of Engineering, Science and Mathematics > School of Physics |
| Depositing User: | Mrs Patricia Nwokealisi |
| Date Deposited: | 16 May 2022 15:00 |
| Last Modified: | 16 May 2022 15:00 |
| URI: | http://eprints.covenantuniversity.edu.ng/id/eprint/15835 |
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