Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study

We developed an ab initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron−phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.