Multiscale Simulation of Conjugated Polymer Aggregation and Optoelectronic Properties

We report on progress in using a novel coarse-grain model of poly-3-hexylthiophene to study the aggregation and morphological properties of the neat polymer and bulk heterojunction blends with fullerene, as well as how these properties impact the electronic structure and charge transport behavior of the materials. We make use of a number of simulation strategies, including molecular dynamics and electronic structure methods to capture effects at a range of scales, from single chain conformation to localized chain aggregates to crystalline domains and domain interfaces in order to understand how these structures influence exciton energies and couplings in the material, with a view toward understanding the charge transport and recombination behavior in the bulk material.