Computational modelling and photovoltaic performance evaluation of various ETL/HTL engineered MASnI3 planar perovskite solar cell architectures using SCAPS-1D

• A robust SCAPS-1D insight is presented to design sustainable perovskite solar cells. • The effects of carrier transport characteristics on device parameters are compared. • BaTiO 3 exhibit a fill factor above 80% among the 21 devices. • Reduced interface recombination and leakage current in BaTiO 3 prevents power loss. • Maximum solar power conversion efficiency of 24.28% is achieved after optimization. Perovskite solar cells (PSCs) are the cutting-edge photovoltaic technology heading towards commercialization. To deal with the trade-off between efficiency and sustainability, this report outlines the utilisation of solar cell capacitance simulator (SCAPS-1D) software to design methyl ammonium tin iodide (MASnI 3 ) intrinsic absorber based planar PSC having engineered with novel charge transport materials. To outperform the conventional TiO 2 /MASnI 3 /Spiro-OMeTAD PSC, three electron transport materials (ETMs) and six hole transport materials (HTMs) were employed. Twenty-one PSCs were configured, whose efficiencies vary between 14.28% and 24.28%. Notably, this is the first research to showcase the multifunctional perovskite oxide Barium titanate (BaTiO 3 ) as a viable ETM in MASnI 3 PSC. To comprehend the drift–diffusion characteristics, the crucial factors such as band offset, layer thickness, doping concentration, diffusion length, quantum efficiency, built-in-potential, current density–voltage (J-V) profile, Mott-Schottky, impedance and, dark J-V characteristics were systematically analysed. It is believed that, an excellent dielectric constant, good adhesion, high recombination resistance and strong electric field at BaTiO 3 /MASnI 3 interface ameliorate the fill factor, efficiency and, output power. Meanwhile, the activation energy of HTMs were evaluated and found CuO, MASnBr 3 to be distinct. Further, the impact of temperature, back contact, series (R s ) and shunt (R sh ) resistances, for the best PSC configurations were assessed. The proposed PSC architectures FTO/BaTiO 3 /MASnI 3 /CuO/Au and FTO/BaTiO 3 /MASnI 3 /MASnBr 3 /Au are thermally stable and exhibit a balanced interplay of R s and R sh leading to phenomenal efficiencies of 24.28% and 24.09% respectively. These research findings will enable the fabrication of lab-scale PSCs, and pave the way to large-scale implementation in the future.