A multi-step simulation of electron mobility in fluorene-benzothiadiazole conjugated polymer - Case study

► Charge transport in conjugated polymer is simulated using multi-step approach. ► The electron mobility in fluorene-benzothiadiazole (F8BT) polymer is obtained. ► The tilt of the side-by-side chains is required for good agreement with experiment. ► Alternating structure along pi-stacking axis is also needed for good agreement. ► Orientational disorder is shown to further lower the electron mobility of F8BT.