Engineering Solar Cell Interfaces With Transition‐Metal Dichalcogenides: Insights From SCAPS‐1D Simulations

AgCdF ₃ is a novel inorganic lead‐free fluoroperovskite material that has gained significant attention as a stable and environmentally friendly alternative to traditional lead‐based perovskites. In this work, the photovoltaic performance of AgCdF ₃ ‐based perovskite solar cells was systematically investigated using SCAPS‐1D with transition‐metal dichalcogenides (TMDs) as charge‐transport layers (CTLs). Five molybdenum‐based dichalcogenides were analyzed as hole‐transport materials (HTMs), while two tungsten‐based compounds were examined as electron‐transport materials (ETMs). Key device parameters, including CTL thickness, doping concentration, bulk defect density, interface defect density, and electrode work function, were optimized to achieve maximum device performance. The optimized device exhibited the best performance with an absorber thickness of 0.4 μm and an absorber defect density of 10 ¹³  cm ⁻³ . The ETM layer showed optimum values of 0.05 μm thickness, a donor density of 10 ¹⁸  cm ⁻³ , and a defect density of 10 ¹³  cm ⁻³ , while the HTM layer achieved optimum performance with 0.2 μm thickness, an acceptor density of 10 ¹⁷  cm ⁻³ , and a defect density of 10 ¹³  cm ⁻³ . The interface defect density (IDD) was maintained at 10 ¹⁴  cm ⁻³ . Under these optimized conditions, the ITO/WS ₂ /AgCdF ₃ /MoO ₃ /Au device achieved a maximum power conversion efficiency (PCE) of 31.92%. The results demonstrate that TMD‐based transport layers significantly enhance charge extraction and suppress carrier recombination, highlighting their potential for high‐efficiency next‐generation photovoltaic devices.