Computational Study of Chalcogenide-Based Perovskite Solar Cell Using SCAPS-1D Numerical Simulator

Abstract

Perovskite solar cells (PSCs) are regarded as extremely efficient and have significant potential for upcoming photovoltaic technologies due to their excellent optoelectronic properties. However, a few obstacles, which include the instability and high costs of production of lead-based PSCs, hinder their commercialization. In this study, the performance of a solar cell with a configuration of FTO/CdS/BaZrS₃/HTL/Ir was optimized by varying the thickness of the perovskite layer, the hole transport layer, the temperature, the electron transport layer (ETL)'s defect density, the absorber defect density, the energy band, and the work function for back contact. Various hole transport layers (HTLs), including Cu₂O, CuSCN, P3HT, and PEDOT:PSS, were assessed to select the best materials that would achieve high performance and stability in PSC devices. At optimal levels, PEDOT:PSS reached a maximum power conversion efficiency (PCE) of 18.50%, while P3HT, CuSCN, and Cu₂O exhibited a PCE of 5.81, 10.73, and 9.80%, respectively. The high performance exhibited by PEDOT:PSS was attributed to better band alignment between the absorber and the PEDOT:PSS, and, thus, a low recombination of photogenerated charges. The other photovoltaic parameters for the best device were a short-circuit current density (J_sc) of 23.46 mA cm^-2, an open-circuit voltage (V_oc) of 8.86 (V), and a fill factor (FF) of 8.90%. This study highlights the potential of chalcogenide-based PSCs as an efficient and stable alternative to traditional lead-based solar cells, with successful optimization paving the way for future research on eco-friendly materials and scalable production methods.