Intrinsic Reactivity Index as Descriptor for Accurately Predicting Short-Circuit Current Density in Ternary Organic Solar Cells

Designing high short-circuit current density ( J SC ) nonfullerene acceptor (NFA)-based ternary organic solar cells (OSCs) is challenging due to the vast diversity of materials. This study presents an eXtreme Gradient Boosting (XGBoost) model utilizing the intrinsic reactivity index (IRI) for accurate J SC prediction, achieving an R 2 of 0.86. Feature importance analysis reveals that electrophilicity of NFAs significantly influences J SC . The model’s predictions align well with experimental J SC values from three fabricated devices and exhibit excellent generalization for ternary OSCs with 19% power conversion efficiency reported in the literature. These findings offer avenues for advancing NFA-based OSCs with enhanced J SC through intelligent design.