Exploring the structural, electronic, optical, transport, and photovoltaic properties of Rb2LiGa(Br/I)6 using DFT and SCAPS-1D simulations

Abstract

Lead-free double perovskite halides are attracting considerable interest in the optoelectronics sector due to their remarkable electronic, optical, and transport properties. These materials are not only stable and easy to synthesize but also present a wide range of potential applications. This study investigates the fascinating characteristics of Rb₂LiGa(Br/I)₆, focusing on its structural, electronic, optical, transport, and photovoltaic attributes. Our findings indicate that Rb₂LiGaBr₆ and Rb₂LiGaI₆ have band gaps of 1.19 eV and 1.13 eV, respectively, highlighting their versatility for various applications. Both compounds exhibit exceptional optical properties, featuring high absorption coefficients and optical conductivity, along with low reflectivity throughout the UV-visible spectrum, positioning them as excellent candidates for solar cell technologies. Moreover, Rb₂LiGa(Br/I)₆ demonstrates impressive thermoelectric performance, with high figure-of-merit (ZT) values between 200 K and 800 K, indicating their potential as effective thermoelectric materials. Consequently, this study offers valuable insights for the development of efficient double perovskite-based solar cells. Encouraged by the outstanding absorption and optical conductivity of Rb₂LiGa(Br/I)₆, we simulated an Au/Cu₂O/Rb₂LiGa(Br/I)₆/TiO₂/FTO solar cell. Our results reveal that the modeled solar cell, Au/Cu₂O/Rb₂LiGaI₆/TiO₂/FTO, achieves an efficiency of 26.48%, surpassing previous reports. This research sets a new benchmark for high-performance double perovskite-based solar cells and lays the foundation for future advancements in this exciting area. Supplementary Information The online version contains supplementary material available at 10.1038/s41598-024-76593-6.