DFT Modeling and Impedance Spectroscopy Analysis of a High Performance Zirconia‐Based Solar Cell

ABSTRACT The development of modern technologies requires a balanced approach that considers both environmental sustainability and economic feasibility. The large‐scale adoption of silicon‐based solar cells remains limited due to high production costs and environmental challenges. Herein, we present a chalcogenide‐based solar cell of the configuration, FTO/SnO 2 /SrZrS 3 /Cu‐MOF/C, made of affordable materials. The cell reports a theoretical power conversion efficiency of 32.28%. The simulation was carried out using SCAPS‐1D device simulator, whereas the optical parameters were determined using the density functional theory (DFT). The device exhibits an open‐circuit voltage ( V oc ) of 1.10 V, a short‐circuit current density ( J sc ) of 35.89 mA/cm 2 , and a fill factor (FF) of 82.20%. The absorption coefficient ( α ) of the perovskite compound, SrZrS 3 , was found to increase with low‐energy absorption, reaching its first peak at 13.74 eV with a magnitude of 2.44 × 10⁵ cm −1 . Further, the relative permittivity of the materials used in this work was measured using impedance spectroscopy analysis. It was found that high permittivity improves the cell's tolerance to various non‐idealities, particularly in the early stages of device development when the structure is optimized.