A mesoscopic lattice model for morphology formation in ternary mixtures with evaporation

Abstract

We develop a mesoscopic lattice model to study the morphology formation in interacting ternary mixtures with the evaporation of one component. As concrete potential application of our model, we wish to capture morphologies as they are typically arising during the fabrication of organic solar cells. In this context, we consider an evaporating solvent into which two other components are dissolved, as a model for a 2-component coating solution that is drying on a substrate. We propose a 3-spins dynamics to describe the evolution of the three interacting species. As main tool, we use a Monte Carlo Metropolis-based algorithm, with the possibility of varying the system’s temperature, mixture composition, interaction strengths, and evaporation kinetics. The main novelty is the structure of the mesoscopic model – a bi-dimensional lattice with periodic boundary conditions, divided into square cells to encode a mesoscopic range interaction among the units. We investigate the effect of the model parameters on the structure of the resulting morphologies. Finally, we compare the results obtained with the mesoscopic model with corresponding ones based on an analogous lattice model with a short range interaction among the units, i.e. when the mesoscopic length scale coincides with the microscopic length scale of the lattice.