A molecular interaction-diffusion framework for predicting organic solar cell stability.
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| Abstract | :  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 scales linearly with the enthalpic interaction parameters χ between the polymer and the NF-SMA. Consequently, the thermodynamically most unstable, hypo-miscible systems (high χ) are the most kinetically stabilized. We relate the differences in E 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. | 
| Year of Publication | :  2021 | 
| Journal | :  Nature materials | 
| Volume | :  20 | 
| Issue | :  4 | 
| Number of Pages | :  525-532 | 
| ISSN Number | :  1476-1122 | 
| URL | :  https://doi.org/10.1038/s41563-020-00872-6 | 
| DOI | :  10.1038/s41563-020-00872-6 | 
| Short Title | :  Nat Mater | 
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