Berlin 2008 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 3: Liquid Crystals and Polar Fluids
CPP 3.3: Vortrag
Montag, 25. Februar 2008, 10:30–10:45, C 264
Charge transport in discotic liquid crystals: effect of temperature and mesophase symmetry — •Denis Andrienko1, Valentina Marcon1, James Kirkpatrick2, Jenny Nelson2, and Kurt Kremer1 — 1Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — 2Department of Physics, Imperial College London, Prince Consort Road, London SW7 2BW, United Kingdom
Charge mobilities of several derivatives of discotic liquid crystals have been determined by combining three methods into one scheme: (i) quantum chemical methods for the calculation of molecular electronic structures, reorganization energies, and energetic disorder (ii) molecular dynamics for simulation of the relative positions and orientations of molecules in a columnar mesophase, and (iii) kinetic Monte Carlo simulations and Master Equation approach to simulate charge transport. Applying this scheme to differently substituted hexabenzocoronene derivatives we reproduce the trends and magnitudes of mobilities as measured by PR-TRMC and connect mobility directly to the microscopic morphology of the columns. It is shown that in the herringbone mesophase transfer integrals are higher, but so is energetic disorder. Analysing the temperature dependence of the distributions of charge transport parameters helps to establish a link between the system morphology/mesophase symmetry and charge mobility.