Nature Materials, Vol.20, No.4, 525-+, 2021
A molecular interaction-diffusion framework for predicting organic solar cell stability
Rapid increase in the power conversion efficiency of organic solar cells (OSCs) has been achieved with the development of non-fullerene small-molecule acceptors (NF-SMAs). Although the morphological stability of these NF-SMA devices critically affects their intrinsic lifetime, their fundamental intermolecular interactions and how they govern property-function relations and morphological stability of OSCs remain elusive. Here, we discover that the diffusion of an NF-SMA into the donor polymer exhibits Arrhenius behaviour and that the activation energy E-a scales linearly with the enthalpic interaction parameters chi(H) between the polymer and the NF-SMA. Consequently, the thermodynamically most unstable, hypo-miscible systems (high chi) are the most kinetically stabilized. We relate the differences in E-a to measured and selectively simulated molecular self-interaction properties of the constituent materials and develop quantitative property-function relations that link thermal and mechanical characteristics of the NF-SMA and polymer to predict relative diffusion properties and thus morphological stability.