TAGRA 2025

The rapid evolution of perovskite photovoltaic technology has positioned cesium lead iodide (CsPbI₃) as a promising candidate for next-generation solar cells due to its exceptional thermal stability, suitable bandgap, and long carrier diffusion length. However, achieving practical device efficiencies remains constrained by suboptimal layer configurations, defect-induced recombination, and non-optimized charge transport properties. This study presents a comprehensive computational framework to enhance the performance of CsPbI₃-based perovskite solar cells through systematic material and device optimization using SCAPS-1D. Key structural and electrical parameters including layer thicknesses, doping concentrations, and defect densities across the absorber, TiO₂ electron transport layer (ETL), and Spiro-OMeTAD hole transport layer (HTL) were systematically varied and analyzed to determine their influence on open-circuit voltage (Voc), short-circuit current density (Jsc), fill factor (FF), and overall power conversion efficiency (PCE). To effectively address multi-parameter interactions, a hybrid Taguchi–Grey Relational Analysis (GRA) approach employing an L27 orthogonal array was implemented. This statistical configuration enabled simultaneous optimization of multiple device parameters while minimizing the computational burden associated with conventional parametric sweeps. The optimization revealed that precise control of thickness profiles, carrier concentrations, and defect densities within each functional layer significantly reduces recombination losses and enhances charge extraction pathways. Under optimized SCAPS-1D conditions, the device achieved a PCE of 23.83%, accompanied by marked improvements in Voc, Jsc, and FF. Subsequent refinement using the Taguchi–GRA L27 framework further enhanced performance, yielding a PCE of 25.01%, corresponding to a 4.95% improvement over the conventionally optimized structure. This study demonstrates that hybrid statistical optimization offers a robust and data-driven pathway for designing efficient and stable inorganic perovskite solar cells. The proposed computational methodology provides actionable design guidelines that can accelerate the fabrication and commercialization of high-performance CsPbI₃ photovoltaic devices within the global renewable energy landscape.