AI-Guided SCAPS-1D optimization of CH3NH3PbI3/La2NiMnO6 double absorber perovskite solar cells achieving over 33% efficiency

Abstract

This work explores a high-efficiency perovskite solar cell (PSC) featuring a dual-absorber structure of CH₃NH₃PbI₃ and La₂NiMnO₆, arranged in the configuration FTO/PCBM/CH₃NH₃PbI₃/La₂NiMnO₆/Au. SCAPS-1D simulations reveal that the optimized device delivers a power conversion efficiency (PCE) of 33.14%, with a short-circuit current density (J_SC) of 30.80 mA cm⁻², an open-circuit voltage (V_OC) of 1.24 V, and a fill factor (FF) of 86.43%. Relative to single-absorber PSCs (CH₃NH₃PbI₃: 27.84%, La₂NiMnO₆: 24.36%), the dual-absorber design significantly enhances light harvesting and charge separation, and reduces recombination losses. Parametric evaluations of absorber thickness, defect density, and doping concentration confirm the device's reliability. Additionally, machine learning analysis with SHAP interpretation achieves over 97% prediction accuracy and highlights key factors such as bandgap, valence band states, and electron affinity. Overall, the findings underscore the promise of CH₃NH₃PbI₃/La₂NiMnO₆ dual absorbers for developing scalable, stable, and high-efficiency PSCs.