Design and Optimization of Novel Double Perovskite-Cs2PdBr6 Solar Cell with Organic–Inorganic Charge Transport Layers: A Numerical SCAPS-1D Simulation

Abstract Perovskite solar cells (PSC) exhibit excellent optoelectronic performance but have stability and toxicity problems. In order to address this challenge, lead-free Double perovskites solar cells (DPSC) have drawn a lot of attention because of their inherent thermodynamic stability and low toxicity. In this work, lead-free double perovskite Cs2PdBr6 is demonstrated using the Solar Cell Capacitance Simulator (SCAPS-1D) software. This study thoroughly investigated hole transport layers (HTLs including P3HT, CuI, CBTS, NiO, PEDOT: PSS, Spiro-OMeTAD) in combination with lead-free absorber layer Cs2PdBr6 and electron transport layers (ETLs such as ZnO, WS2, SnS2, WO3, SnO2, TiO2). CBTS had the best HTL for Cs2PdBr6 over all six ETLs, resulting in an efficient power conversion efficiency (PCE) of 24.19% with SnS2. Thickness variation, back contact, doping density, temperature, defect density, series and shunt resistance were optimized. The solar cell obtained the highest PCE of 29.3%, an open circuit voltage (VOC) of 1.05 V, a short circuit current density (JSC) of 32.61 mA/cm2, and a fill factor (FF) of 85.30%. Results were optimized at 2200 nm absorber thickness and 280 K working temperature. The optimized device FTO/SnS2/Cs2PdBr6/CBTS/Au has remarkable optical and electrical properties that make it appropriate for optoelectronic and photovoltaic applications.