Coarse Graining to Predict Molecular Orientations in Evaporated Organic Thin Films Morphologies*

Predicting molecular orientations in organic thin films by means of anisotropic refractive index has gained considerable attention in recent years. However, the microscopic insights underlying the correct orientation of the molecules remain poorly understood. In this work, we employed coarse-grained molecular dynamics simulations to replicate vacuum deposition experiments and generate the morphology of evaporated thin films consisting of organic semiconductor materials. The simulated morphologies predicted well the anisotropic refractive index as observed in the experiments. Our findings provide valuable insights into the molecular structure of these thin film materials and their applications in organic electronic devices.