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

Nat Mater. 2021 Apr;20(4):525-532. doi: 10.1038/s41563-020-00872-6. Epub 2021 Jan 11.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Diffusion
  • Electric Power Supplies*
  • Kinetics
  • Models, Chemical
  • Organic Chemicals / chemistry*
  • Polymers / chemistry
  • Sunlight*
  • Thermodynamics

Substances

  • Organic Chemicals
  • Polymers