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A molecular interaction-diffusion framework for predicting organic solar cell stability.

Author
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
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2021
Journal
:
Nature materials
Volume
:
20
Issue
:
4
Number of Pages
:
525-532
ISSN Number
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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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