A molecular interaction-diffusion framework for predicting organic solar cell stability.
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Abstract |
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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 |
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2021
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Journal |
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Nature materials
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Volume |
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20
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Issue |
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4
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Number of Pages |
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525-532
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ISSN Number |
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1476-1122
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URL |
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https://doi.org/10.1038/s41563-020-00872-6
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DOI |
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10.1038/s41563-020-00872-6
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Short Title |
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Nat Mater
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