Modulating the synergistic role of device engineering in advancing lead-free perovskite solar cells

In this study, a one-dimensional (1D) numerical simulation framework based on COMSOL Multiphysics was employed to investigate and optimize the structural design of a lead-free PSC. To optimize the device performance, the thickness of the ETL, absorber layer, and HTL was systematically varied, and its influence on the PV characteristics was investigated under standard operating conditions. Furthermore, the effects of operating temperature, donor concentration, and acceptor concentration on the electrical and PV behavior of the PSC were comprehensively examined. The simulation results demonstrated that the device performance was strongly influenced by both structural and material parameters. The highest PCE of approximately 19.565%, together with a P_max value of 195.650 W m^-2 and a J_sc value of 29.39 mA cm^-2, was achieved at an operating temperature of 285 K when the device temperature was varied between 285 K and 325 K. In addition, the maximum FF of 88.343% and a V_oc value of 1.012 V were obtained for a 50 nm-thick CsSnI₃ absorber layer. These findings highlight the critical role of optimizing layer thicknesses and operating conditions in augmenting the PV performance of lead-free PSCs. Overall, the present simulation offers valuable insights into the design and optimization of environmentally benign, low-cost, and lead-free PSCs. The optimized Mg-ZnO/CsSnI₃/GO device architecture demonstrates considerable potential for achieving high PV performance while addressing the toxicity concerns associated with lead-based perovskite materials.