Enhancing CaV_0.5Fe_0.5O₃-Based Lead-Free Perovskite Solar Cell Efficiency by over 23% via Transport Layer Engineering

In response to the rising global energy dilemma and associated environmental concerns, research into creating less hazardous solar technology has exploded. Due to their cost-effective fabrication process and exceptional optoelectronic properties, perovskite-based solar cells have emerged as promising candidates. However, their commercialization faces obstacles, including lead contamination, interface recombination, and instability. This study examines CaV_0.5Fe_0.5O₃ (CVFO) as an alternative to lead-based perovskites, highlighting its improved stability and high efficiency through a series of simulation and modeling results. A record power conversion efficiency (PCE) of 23.28% was achieved (V_oc = 1.38 V, J_sc = 19.8 mA/cm², FF = 85.2%) using a 550 nm thick CaV_0.5Fe_0.5O₃ as an absorber. This was accomplished by optimizing the electron transport layer (ETL: TiO₂, 40 nm, 10²⁰ cm^-3 doping) and the hole transport layer (HTL: Cu₂O, 50 nm, 10²⁰ cm^-3 doping). Subsequently, it was established that defects at the ETL/perovskite interface significantly diminish performance relative to defects on the HTL side, and thermal stability assessments verified proper operation up to 350 K. To maintain efficiency, it is necessary to reduce series resistance (R_s < 1 Ω·cm²) and increase shunt resistance (R_sh > 10⁴ Ω·cm²). The findings indicate that CaV_0.5Fe_0.5O₃ serves as a feasible alternative to perovskites and has the potential to enhance the performance of scalable solar cells.