Computational analysis of energy pooling in organic molecular assemblies, A

Abstract

Many-body Green's function and time dependent perturbation theory were used to develop a computational tool for estimating the rate of energy pooling in organic molecular assemblies. The methodology was applied to a previously synthesized system composed of oligothiophene donors with a hexabenzocoronene acceptor to quantify its viability for energy pooling. It was determined that this system is not a good candidate for energy pooling, and the analysis pinpointed exactly why this is so. The methodology was then applied as a design tool to identify properties of assemblies that would be needed in order to maximize the rate of energy pooling in comparison with competing processes.