Regensburg 2010 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Organic Electronics and Photovoltaics I
CPP 19.11: Talk
Tuesday, March 23, 2010, 12:15–12:30, H37
Towards high charge carrier mobilities by rational design of organic semiconductors — •Denis Andrienko1, Valentina Marcon2, James Kirkpatrick3, Victor Ruehle1, Bjoern Baumeier1, Thorsten Vehoff1, Alexander Lukyanov1, Kurt Kremer1, Jenny Nelson3, and Christian Lennartz4 — 1Max Planck Institute for Polymer Research, Mainz — 2Technische Universität Darmstadt, Germany — 3Imperial College London, UK — 4BASF AG, Ludwigshafen
The role of material morphology on charge carrier mobility in partially disordered organic semiconductors is discussed for several classes of materials: derivatives of hexabenzocoronenens [1], perylenediimides [2], triangularly-shaped polyaromatic hydrocarbons [3], and Alq3. Simulations are performed using a package developed by Imperial College, London and Max Planck Institute for Polymer Research, Mainz (votca.org). This package combines several techniques into one scheme: quantum chemical methods for the calculation of molecular electronic structures and reorganization energies; molecular dynamics and systematic coarse-graining approaches for simulation of self-assembly and relative positions and orientations of molecules on large scales; kinetic Monte Carlo and master equation for studies of charge transport.
[1] J. Kirkpatrick, et al, Phys. Rev. Lett., 98, 227402, 2007; [2] V. Marcon, et al, J. Am. Chem. Soc., 131, 11426, 2009; [3] X. Feng et al, Nature Materials 8, 421, 2009