Exploring the structural, electronic, optical, transport, and photovoltaic properties of Rb2LiGa(Br/I)6 using DFT and
Mukaddar Sk1,2, M T Islam3, Gourav4
1Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, 603 203, Tamil Nadu, India. mukaddarsk05@gmail.com.
Scientific Reports
|October 22, 2024
Summary
Lead-free double perovskite halides like Rb₂LiGa(Br/I)₆ show promise for optoelectronics. This study highlights their excellent optical, electronic, and thermoelectric properties, leading to a simulated solar cell efficiency of 26.48%.
Area of Science:
- Materials Science
- Solid State Physics
- Optoelectronics
Background:
- Lead-free double perovskite halides are gaining attention for their optoelectronic applications.
- These materials offer stability, ease of synthesis, and desirable electronic, optical, and transport properties.
Purpose of the Study:
- To investigate the structural, electronic, optical, transport, and photovoltaic characteristics of Rb₂LiGa(Br/I)₆.
- To evaluate the potential of these materials for solar cell and thermoelectric applications.
Main Methods:
- Computational investigation of Rb₂LiGaBr₆ and Rb₂LiGaI₆ properties.
- Simulation of an Au/Cu₂O/Rb₂LiGa(Br/I)₆/TiO₂/FTO solar cell.
Main Results:
- Rb₂LiGaBr₆ and Rb₂LiGaI₆ exhibit band gaps of 1.19 eV and 1.13 eV, respectively.
- Both compounds show high optical absorption and conductivity, suitable for solar cells.
- High thermoelectric figure-of-merit (ZT) values were observed between 200 K and 800 K.
- The simulated Au/Cu₂O/Rb₂LiGaI₆/TiO₂/FTO solar cell achieved a 26.48% efficiency.
Conclusions:
- Rb₂LiGa(Br/I)₆ are promising materials for efficient solar cells and thermoelectric devices.
- The simulated solar cell performance sets a new benchmark for double perovskite technology.
- This research provides a foundation for developing advanced double perovskite-based optoelectronic devices.
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