Exploration of the photovoltaic properties of oxide-based double perovskite Bi2FeCrO6 using an amalgamation of DFT with spin–orbit coupling effect and SCAPS-1D simulation approaches

Abstract

We have proposed a non-lead oxide-based double perovskite, Bi₂FeCrO₆ (BFCO), as an absorber in perovskite solar cells (PSCs) to address the concerns associated with toxic and unstable lead-based perovskite materials. Using the WIEN2K code within the density functional theory (DFT) framework, we investigated the structural and optoelectronic properties of BFCO. Additionally, the photovoltaic performance of the n–i–p architecture of a PSC (FTO/TiO₂/Bi₂FeCrO₆/HTL/Au) in the presence of different HTLs (hole transport layers) such as spiro-OMeTAD, Cu₂O, and P3HT and TiO₂ as the ETL (electron transport layer) is analyzed through the simulation tool SCAPS-1D. The bandgap of BFCO was calculated to be 1.84 eV by using the spin–orbit coupling (SOC) method with the help of the PBE-GGA functional. Optimizing the performance of the PSCs typically involves various parameters, including the absorber thickness (t), bulk and interface defect densities, and the doping density of the BFCO layer. We show that the PSCs with structures FTO/TiO₂/Bi₂FeCrO₆/Cu₂O/Au, FTO/TiO₂/Bi₂FeCrO₆/P3HT/Au, and FTO/TiO₂/Bi₂FeCrO₆/spiro-OMeTAD/Au exhibited short circuit current density (J_sc) values of 17.89 mA cm⁻², 17.92 mA cm⁻² and 17.94 mA cm⁻², open circuit voltage (V_oc) values of 1.42 V, 1.35 V, and 1.35 V, fill factor (FF) values of 86.76%, 81.98%, and 63.39%, and power conversion efficiencies (PCE) of 22.11%, 20.35% and 15.42%, respectively. Specifically, PSCs with Cu₂O as the HTL showed superior performance compared to other studied devices.