Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.

摘要: We have conducted a combined experimental and theoretical study on the optimization of hexa-peri-hexabenzocoronene (HBC) as organic semiconductor. While orientations with high electronic coupling are unfavorable in native liquid crystalline phase HBC, we enforced such by applying external constraints. To this end, self-assembled monolayers (SAMs) were formed non-conventional preparation method an Au-substrate using electrochemical control. Within these SAMs HBC units forced into favorable that cannot be achieved unconstrained crystallization. For simulating charge transport applied recently developed approach, where molecular structure carrier propagated simultaneously during dynamics simulation. Experiments well simulations mutually supportive improved mobility novel materials. The implication findings for rational design future semiconductors will discussed.