Modeling morphology evolution during solvent-based fabrication of organic solar cells

TL;DR

This paper introduces a comprehensive 3D phase field computational framework to predict and analyze morphology evolution during solvent-based fabrication of organic solar cells, enabling high-throughput process-structure-property insights.

Contribution

It develops the first 3D, massively parallel phase field model for evaporation and substrate-induced phase separation in ternary systems, capturing key physical phenomena.

Findings

Model accurately predicts morphology evolution under various processing conditions.

Demonstrates control of morphology through evaporation rate and blend ratio adjustments.

Provides insights into process-structure relationships for organic solar cell fabrication.

Abstract

Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially homogeneous mixture separates into electron-acceptor rich and electron-donor rich regions as the solvent evaporates. Depending on the specifics of the blend and processing conditions different morphologies are typically formed. Experimental evidence consistently confirms that the morphology critically affects device performance. A computational framework that can predict morphology evolution can significantly augment experimental analysis. Such a framework will also allow high throughput analysis of the large phase space of processing parameters, thus yielding insight into the process-structure-property relationships. In this paper, we formulate a computational framework to predict evolution of morphology during solvent-based fabrication of organic thin films. This is accomplished by developing a phase field-based model of evaporation-induced and substrate-induced phase-separation in ternary systems. This formulation allows all the important physical phenomena affecting morphology evolution during fabrication to be naturally incorporated. We discuss the various numerical and computational challenges associated with a three dimensional, finite-element based, massively parallel implementation of this framework. This formulation allows, for the first time, to model 3D morphology evolution over large time spans on device scale domains. We illustrate this framework by investigating and quantifying the effect of various process and system variables on morphology evolution. We explore ways to control the morphology evolution by investigating different evaporation rates, blend ratios and interaction parameters between components.