Regensburg 2013 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Poster: Organic Semiconductors
CPP 32.13: Poster
Wednesday, March 13, 2013, 16:30–18:30, Poster C
Modeling Mesoscale Morphology of Polymeric Semiconductors using Soft Models — •Patrick Gemünden1,2, Carl Pölking1, Kurt Kremer1, Denis Andrienko1, and Kostas Daoulas1,2 — 1Max-Planck-Institut für Polymerforschung, Mainz, Germany — 2InnovationLab GmbH, Heidelberg, Germany
Polymeric semiconductors are characterized by hierarchical structuring where the mesoscopic morphology is affected by details of molecular architecture and interactions. Here we will discuss a strategy for developing models for the description of these materials by combining systematic coarse-graining with phenomenological descriptions. As a case study we will consider a model for P3HT systems where each bead corresponds to a single hexylthiophene unit. The bonded interactions are obtained from underlying atomistic configurations using the VOTCA package. The non-bonded interactions are captured by combining soft isotropic and orientation-dependent potentials. The former controls the equation of state of the material in the amorphous state while the latter leads to liquid-crystalline mesophases with a stack-like structuring.
Using the above model, Monte Carlo simulations of systems with device-relevant dimensions (~ 50 nm) were performed. We will discuss the effect of the molecular weight on the morphology. The conformations of the polymer chains for stack-like structuring will be analyzed and related to charge transport properties.