Numerical Optimization of La ₀ . ₅ Ce ₀ . ₅ Fe ₀ . ₉ Zn ₀ . ₁ O ₃ ‐Based Perovskite Solar Cell Using NiO as Hole Transport Layer and TiO ₂ a

Abstract Perovskite solar cells have become the most advanced among various solar‐energy conversion technologies owing to their highly efficient, flexible, and simple fabrication procedures. There is a growing focus on research toward lead‐free, eco‐friendly, and cheaper alternatives to conventional halide perovskites. In this work, La 0 . 5 Ce 0 . 5 Fe 0 . 9 Zn 0 . 1 O 3 (LCFZO), a stable and nontoxic oxide‐based perovskite, is explored as an absorber for single junction perovskite solar cells (PSCs). The bandgap of LCFZO 2.0 eV through Zn doping and stable structural and thermal behaviors make it a potential material for new generation solar cells. For the simulation‐based study, TiO 2 is used as the electron transport layer (ETL) due to conduction band alignment, low cost, and non‐toxicity, and NiO as the hole transport layer (HTL) for good hole extraction and chemical stability factors. A thorough investigation is carried out using SCAPS‐1D for numerical modeling, investigating the impact of absorber layer thickness, doping concentration, interface defect density, and series/shunt resistance on the photovoltaic performance. The presently simulated device offers an excellent efficiency up to 16.16% with LCFZO‐based PSC, making it a potential candidate for lead‐free, efficient, and stable photovoltaic devices. These results open doors to developing green and thermally stable perovskite solar cells in oxide perovskite frameworks.