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Issue 34, 2015
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Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts

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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.

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

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Publication details

The article was received on 02 Jun 2015, accepted on 27 Jul 2015 and first published on 27 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP03171K
Citation: Phys. Chem. Chem. Phys., 2015,17, 21988-21996
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    Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts

    A. Bashir, A. Heck, A. Narita, X. Feng, A. Nefedov, M. Rohwerder, K. Müllen, M. Elstner and C. Wöll, Phys. Chem. Chem. Phys., 2015, 17, 21988
    DOI: 10.1039/C5CP03171K

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