title: Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.
abstract: 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 the native liquid crystalline phase of HBC, we enforced such orientations by applying external constraints. To this end, self-assembled monolayers (SAMs) were formed by a non-conventional preparation method on an Au-substrate using electrochemical control. Within these SAMs the HBC units are forced into favorable orientations that cannot be achieved by unconstrained crystallization. For simulating the charge transport we applied a recently developed approach, where the molecular structure and the charge carrier are propagated simultaneously during a molecular dynamics simulation. Experiments as well as simulations are mutually supportive of an improved mobility in these novel materials. The implication of these findings for a rational design of future organic semiconductors will be discussed.
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf, Germany.
authors.forename: Asif
authors.initials: A
authors.lastname: Bashir
authors.forename: Alexander
authors.initials: A
authors.lastname: Heck
authors.forename: Akimitsu
authors.initials: A
authors.lastname: Narita
authors.forename: Xinliang
authors.initials: X
authors.lastname: Feng
authors.forename: Alexei
authors.initials: A
authors.lastname: Nefedov
authors.forename: Michael
authors.initials: M
authors.lastname: Rohwerder
authors.forename: Klaus
authors.initials: K
authors.lastname: Müllen
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner
authors.forename: Christof
authors.initials: C
authors.lastname: Wöll