Regensburg 2007 – scientific programme
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SYOE: Symposium Organic Thin Film Electronics: From Molecular Contacts to Devices
SYOE 6: Transport in Organics Materials
SYOE 6.4: Talk
Tuesday, March 27, 2007, 15:45–16:00, H32
Charge mobility of discotic mesophases of hexabenzocoronene derivatives: a multiscale quantum/classical study of the effects of side chain substitution and temperature — •Denis Andrienko1, Valentina Marcon1, Kurt Kremer1, James Kirkpatrick2, and Jenny Nelson2 — 1Max Planck Institute for Polymer Research, Ackermannweg 10, Mainz — 2Department of Physics, Imperial College London, Prince Consort Road, London SW7 2BW, United Kingdom
Discotic liquid crystals form columnar phases, where the molecules stack on top of each other and the columns arrange in a regular lattice. The self-organization into stacks results in the one-dimensional charge transport along the columns. Using atomistic molecular dynamics (MD) simulations we study the solid and liquid crystalline columnar discotic phases formed by the alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical properties of these materials are established. Combining Kinetic Monte Carlo and MD trajectories a correlation between the material morphology and charge mobility is then obtained. We are able to reproduce the trends and magnitudes of mobilities as measured by pulse-radiolysis time-resolved microwave conductivity technique.