Composition–Property Correlations in PM6:Y6:ITIC-M Cascade Solar Cells: Energy Levels, Trap Density, and Dielectric Permittivity

Despite decades of research on ternary organic solar cells, accurate prediction and precise definition of their blend properties remain challenging. in this work, we investigate the interdependence between composition ratio and optoelectronic properties in a pm6:y6:itic-m cascade-type ternary organic solar cell using drift–diffusion simulations combined with experimental parameters. key parameters, including effective bandgap, electron affinity, dielectric permittivity, doping density, and trap density, were extracted and modeled as functions of the itic-m weight percentage. comprehensive characterization through morphological analysis (rms roughness), electrical measurements (carrier mobility), and photovoltaic performance metrics revealed strong correlations with the dielectric permittivity (ε), enabling more accurate predictions. the proposed predictive model establishes a direct link between blend ratio and performance parameters—such as mobility and surface roughness—thus providing valuable guidance for optimizing ternary organic photovoltaic materials in future research.