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.
2Nenad Vukmirović et al.Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study Semiconducting conjugated polymers have been used in many electronic applications from field-effect transistors, 1,2 light-emitting diodes 3,4 to solar cells 5,6 due to relative ease to synthesize and mold them into different shapes. However, one of the major bottlenecks in conjugated polymer applications is the low carrier mobility. 7 There is therefore a great interest to understand