Simulation of Morphology Formation in Organic Photoactive Layers
Maxime Siber a, Olivier Ronsin a, Jens Harting a
a Forschungszentrum Jülich GmbH, Helmholtz-Institute Erlangen-Nürnberg (HI ERN),91058 Erlangen, Germany
Oral, Maxime Siber, presentation 039
Publication date: 6th February 2024

Understanding how process conditions influence nanostructure formation in solution-processed photoactive layers is crucial in order to improve the power conversion efficiency of organic solar cells. To this end, a simulation framework was developed to visualize bulk heterojunction morphology formation driven by crystallization, liquid-liquid demixing, and evaporation. Both the thermodynamic and the kinetic mechanisms related to these distinct processes can interact in complex ways, which result in a wide variety of possible structures.

In this talk, an overview of morphology formation pathways simulated for binary systems that can be subject to spontaneous phase separation and crystallization, such as donor-acceptor films, or solvent-solute blends, is presented. A comprehensive description of the interplay of physical phenomena which shape the structural evolution is provided. Particular morphological features encountered in different crystallization regimes (e.g. diffusion-limited, two-step, or demixing-assisted crystallization) are discussed as well. Finally, comparisons between predictions from simulations and experimental characterizations of organic photoactive mixtures are also undertaken.

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