Abstract

Charge transport properties of a columnar mesophase of carbazole macrocycles are analyzed. Realistic morphologies are sampled using all-atom molecular dynamics simulations while charge transport is simulated using the kinetic Monte Carlo method with transfer rates obtained from the high temperature nonadiabatic limit of Marcus theory. It is shown that the molecular design with side chains pointing inside the macrocycle allows close approach between molecules of neighboring columns, thus enabling three-dimensional transport and helping to circumvent charge trapping on structural defects.