SCAPS-1D Simulation Dataset for Cs2AgBiBr6 Double Perovskite Solar Cell Optimization

This dataset contains supporting computational data for the investigation and optimization of a lead-free Cs₂AgBiBr₆ double-perovskite solar cell using Density Functional Theory (DFT), SCAPS-1D device simulation, and Random Forest machine learning. The dataset includes DFT computational parameters, SCAPS-1D device parameters, absorber-thickness optimization results, bulk-defect-density analysis, optimized photovoltaic parameters, and Random Forest model configuration and performance metrics. The data support the analysis of the FTO/SnO₂/Cs₂AgBiBr₆/NiOₓ/Au photovoltaic device under AM 1.5G illumination.