Numerical investigation of highly efficient chlorine-doped perovskite solar cells

Abstract

In this study, we present a comprehensive numerical investigation of chlorine-doped perovskite solar cells using the SCAPS-1D simulation framework, with the device structure ITO/ZnO/CH₃NH₃PbI_3−xCl_x/NiO_x/Au. This work focuses on optimizing active-layer properties and compositional engineering to enhance photovoltaic performance. Initially, the influence of absorber thickness on device parameters was investigated, revealing that CH₃NH₃PbI₃ achieves optimal performance at 800 nm thickness, delivering a power conversion efficiency (PCE) of 24.17%, along with a short circuit current density (J_sc) of 25.31 mA cm⁻², an open circuit voltage (V_oc) of 1.15 V, and a fill factor (FF) of 82.75%. Subsequently, chlorine incorporation was systematically varied to evaluate its effect on device performance. The composition MAPbI_2.8Cl_0.2 emerged as the most favorable, achieving an enhanced PCE of 27.34%, with J_sc = 25.00 mA cm⁻², V_oc = 1.31 V, and FF = 83.63%. Finally, comparative simulations across different electron transport layers, hole transport layers, absorber materials, and lead-free perovskites highlight the performance advantages of an optimized structure. Our simulated results provide valuable insights into the design of highly efficient Cl-doped perovskite solar cells and demonstrate the potential of compositional tuning for next-generation photovoltaic devices.