A synergy of Cr2O3 with eco‐friendly and thermally stable CsSnCl3 perovskite for solar energy storage: Density functional theory and SCAPS‐1D analysis

Abstract The present study employs rigorous DFT analysis using WIEN2k for the best suitability of the Cr 2 O 3 as an electron transport layer, synergetic with nontoxic and thermally stable CsSnCl 3 perovskite solar energy storage device, configured as FTO/Cr 2 O 3 /CsSnCl 3 /CBTS/Au. The main objective of our investigation is to improve the device performance by optimizing thickness, carrier concentration, bulk defect density of each layer, interface defects, operating temperature, as well as the impact of parasitic elements on device performance. SCAPS‐1D tool was used to optimize the novel device architecture. The simulation results reveal that a CsSnCl 3 layer with an optimized thickness of 800 nm and a doping concentration of 1 × 10 15 cm −3 yields noteworthy outcomes, specifically, champion efficiency (𝜂) of 22.01% along with an open‐circuit voltage ( V oc ) of 1.12 V, a short‐circuit current ( J sc ) of 23.86 mA/cm 2 , and a fill factor of 81.65%. These improved findings were compared with existing theoretical and experimental reported data and found to exhibit the best performance. The present research substantially enhances the understanding of eco‐friendly CsSnCl 3 perovskite solar cell optimization, thereby extending its applicability to future photovoltaic and optoelectronic devices.