Optimizing lead-free Cs2AgBiBr6 double perovskite solar cells: insights from SCAPS and FDTD simulations

Abstract

This research adopts an integrated simulation approach using the Solar Cell Capacitance Simulator (SCAPS) and Finite-Difference Time-Domain (FDTD) for the design and modelling of a Cs₂AgBiBr₆ perovskite solar cell and comprehensively investigates its photovoltaic parameters by incorporating NiO and WO₃ as hole and electron transport layers in its architecture, respectively. While SCAPS simulations indicated a higher efficiency of 20.93%, FDTD analysis offered a more reliable representation of solar cell behavior by accurately capturing light–matter interactions and optical properties essential for performance prediction. This is due to the lack of consideration for optical losses and the flat band assumption, which fails to capture non-ideal characteristics, dynamic effects, and real-world influences; FDTD simulations, on the other hand, provide accurate estimations of optical properties, capturing light–matter interactions in detail. This research optimizes all parameters of the solar cell architecture and proposes an FTO/WO₃/Cs₂AgBiBr₆/NiO/Cu-doped C structure, achieving an efficiency of 11.78%. The findings underscore the importance of considering various material and environmental factors in solar cell design to enhance long-term stability and efficiency, paving the way for advancements in non-toxic perovskite solar cell technology.