Bifacial perovskite solar cells with >21 % efficiency: Computational insights into novel HTLs materials and architectures

[Display omitted] •BFPSCs boost power output, reducing payback times in photovoltaics.•High-efficiency double-cation perovskite layer enhances BFPSC performance.•Transparent conductive oxides and TiO2 nanorods maximize light capture.•Screening of 17 novel HTLs identifies top-performing materials.•Optimized BFPSCs reach 22% efficiency under both forward and reverse bias. Bifacial perovskite solar cells (BFPSCs) represent a promising pathway to enhance power output and reduce payback times for this emerging photovoltaic technology. This study employs computational modeling to explore innovative bifacial architectures utilizing the high-efficiency double-cation perovskite absorber layer (FAPbI3)0.95(MAPbBr3)0.05. To optimize light harvesting in the visible and infrared ranges from both front and rear illumination, we investigate transparent conductive oxides (IZO and IWO) as front electrodes and incorporate TiO2 nanorods (TNRs) as the electron transport layer. We conduct an extensive screening of 17 novel hole transport materials (HTLs), including molecular/liquid crystal semiconductors, polymers, and inorganic materials, to identify optimal pairings with the bifacial perovskite absorber. Among the 36 device configurations simulated using SCAPS-1D, the highest-performing setups incorporate HTLs such as Se/Te:Cu2O, ZnTe, Mg:CuCrO2, and FeS2. These top configurations are rigorously optimized in terms of layer thickness, doping concentrations, and interface properties to minimize recombination losses and maximize efficiency. Under both front and rear illumination, the improved devices show power conversion efficiencies of about 22%, highlighting their potential for high-performance applications. This study serves as a critical bridge between theoretical simulations and practical experimentation, offering valuable insights into the fabrication of efficient and durable bifacial perovskite solar cells.