A molecular interaction–diffusion framework for predicting organic solar cell stability

Masoud Ghasemi, Nrup Balar, Zhengxing Peng, Huawei Hu, Yunpeng Qin, Taesoo Kim, Jeromy J. Rech, Matthew Bidwell, Walker Mask, Iain McCulloch, Wei You, Aram Amassian, Chad Risko, Brendan T. O’Connor, Harald Ade

Research output: Contribution to journalArticlepeer-review

267 Scopus citations

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 Ea scales linearly with the enthalpic interaction parameters χH 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 Ea 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.

Original languageEnglish
Pages (from-to)525-532
Number of pages8
JournalNature Materials
Volume20
Issue number4
DOIs
StatePublished - Apr 2021

Bibliographical note

Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Nature Limited.

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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