Construction and high throughput exploration of phase diagrams of multi-component organic blends

Abstract

During solvent-based fabrication of organic blends the blend composition changes significantly as solvent is removed from the blend triggering phase transformations and structure formation. The choice of the solvent in conjunction with the processing pathways (i.e. quench profile) affects this process. Using a combination of solvents as well as solvent additives has produced favorable structures for organic electronic applications. However, selecting which solvent, solvent blend, or additive to use becomes a combinatorially complex problem. Successful efforts to pre-screen based on solubility spheres, and in general thermodynamics arguments, suggest that the phase diagram can be a useful design tool for solvent composition selection. Here, we report a workflow for high-throughput construction of a library of phase diagrams, followed by an exploration of the solvent selection space guided by the library. Our analysis pipeline consists of (i) a convex-hull based method to determine phase diagrams of multi-component mixtures; and (ii) high throughput analysis of a large set of phase diagrams using dimensionality reduction coupled with clustering. Using this workflow, we illustrate exploration of solvent and the associated design rules for a model material system used in organic thin films fabrication. We envision this workflow to be useful for rapid exploration and selection of multi-component solvent blends and additive formulations.