Predicting Organic Solar Cell Performance and Stability from Fast, Morphology-aware Current-Voltage Modeling

TL;DR

This paper presents a fast, morphology-aware modeling method to predict the performance and stability of organic solar cells, validated against simulations and applied to different material systems.

Contribution

A novel, efficient computational approach that links morphology descriptors to JV curves, enabling better understanding of performance-stability trade-offs in organic solar cells.

Findings

Validated against Monte Carlo and drift-diffusion simulations.

Applied to P3HT:PCBM and PM6:Y6 systems.

Revealed morphology-performance dependencies vary with material system.

Abstract

Understanding the relationship between morphology and performance in organic solar cells is essential for developing devices that are both high performing and resilient to aging. This work introduces a unique method capable of calculating the current-voltage (JV) curve of complex heterojunction morphologies containing up to five phases (donor amorphous, donor crystalline, acceptor amorphous, acceptor crystalline, mixed amorphous) with a very low computation time using morphology-aware descriptors of light absorption, exciton dissociation, non-geminate recombination and free charge carrier mobilities. The method is validated against Monte Carlo and 3D drift-diffusion simulations and applied to P3HT:PCBM and PM6:Y6 systems, shedding light on the physical compromises encountered to optimize device performance and lifetime. Finally, we show that the morphology-performance relationship is dependent on the materials system studied.