Towards first-principles prediction of open-circuit voltage and short-circuit current density in small-molecule BHJ solar cells

Key Points

• The research aims to establish a theoretical model that accurately predicts the performance metrics of small-molecule solar cells.
• Developed a theoretical framework based on reciprocity relations
• Applied the framework to model voltage and current density outputs
• Successfully predicted open-circuit voltage and short-circuit current density for small-molecule cells
• Demonstrated potential for guiding solar cell design improvements