Berlin 2008 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 10: POSTERS New Materials, Organic Semiconductors
CPP 10.7: Poster
Montag, 25. Februar 2008, 16:45–19:00, Poster A
Supermolecular structure and charge carriers mobilities of perylene diimides — •Valentina Marcon1, James Kirkpatrick1,2, Wojtek Pisula1, and Denis Andrienko1 — 1Max-Planck-Institut für Polymerforschung, Mainz, Germany — 2Department of Physics, Imperial College London, London, United Kingdom
Perylene diimides form columnar phases, where the molecules stack on top of each other and the columns arrange in a regular lattice. The self-organization into well-ordered columns results in the one-dimensional charge transport along the stack of the aromatic cores of the molecules. Most of the discotic molecules which organize in columns are p-type semiconductors, while the class of rylene diimide molecules, to which perylene belongs, forms n-type organic semiconductors.
Using atomistic molecular dynamics (MD) simulations we study the columnar phases of perylene diimides and establish correlations between the molecular structure, packing, and dynamical properties of these materials.
By using a scheme which combines electronic structure calculations, MD and kinetic Monte Carlo simulations, a correlation is then established between the molecular structure and charge mobility of perylenes columnar mesophases.
This work was partially supported by DFG. V. M. acknowledges the Alexander von Humboldt foundation. J. K. acknowledges the EPSRC.