Journal Article

FZJ-2022-04715

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Phase‐Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films

Ronsin, O. J. J. (Corresponding author)FZJ* ; Harting, J.FZJ*

2022
Wiley-VCH Verlag Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/33806  doi:10.1002/adts.202200286

Abstract: In numerous solution-processed thin films, a complex morphology resultingfrom liquid–liquid phase separation (LLPS) or from polycrystallization arisesduring the drying or subsequent processing steps. The morphology has astrong influence on the performance of the final device but unfortunately, theprocess–structure relationship is often poorly and only qualitativelyunderstood. This is because many different physical mechanisms (miscibility,evaporation, crystallization, diffusion, and advection) are active at potentiallydifferent time scales and because the kinetics plays a crucial role: themorphology develops until it is kinetically quenched far from equilibrium. Inorder to unravel the various possible structure formation pathways, a unifiedtheoretical framework that takes into account all these physical phenomena isproposed. This phase-field simulation tool is based on the Cahn–Hilliardequations for diffusion and the Allen–Cahn equation for crystallization andevaporation, which are coupled to the equations for the dynamics of the fluid.The behavior of the coupled model based on simple test cases is discussedand verified. Furthermore, how this framework allows to investigate themorphology formation in a drying film undergoing evaporation-induced LLPSand crystallization, which is typically a situation encountered, is illustrated, forexample, in organic photovoltaics applications.

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Contributing Institute(s):

1. Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien (IEK-11)

Research Program(s):

1. 1215 - Simulations, Theory, Optics, and Analytics (STOA) (POF4-121) (POF4-121)
2. DFG project 449539983 - Prozess-Struktur Relationen für die lösungsmittelbasierte organische Photovoltaik (449539983)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Essential Science Indicators ; Science Citation Index Expanded ; Web of Science Core Collection

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