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SYOP: Symposium Organic Photovoltaics: From Single Molecules to Devices
SYOP 4: Organic Photovoltaics: from Single Molecules to Devices
SYOP 4.22: Poster
Thursday, March 26, 2009, 16:30–19:00, P1A
Charge transport in conjugated polymers: a multiscale picture — •Victor Rühle1, James Kirkpatrick2, Kurt Kremer1, and Denis Andrienko1 — 1Max Planck Institute for Polymer Research, Mainz — 2Imperial College London
A framework to study charge transport in conjugated polymers using realistic morphologies is developed. First, the atomistic force field is refined using first-principles calculations. Systematic coarse graining is then performed to extend simulation times and system sizes accessible to molecular dynamics simulations. Material morphologies are generated using the coarse grained and atomistic models. Finally, the charge mobility is obtained using temperature activated hopping picture for charge transport [1]. The framework is tested on neutral and oxidized polypyrrole with different structural ordering [2].
[1] J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer, D. Andrienko, Phys. Rev. Lett. 98, 227402 (2007)
[2] V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko, Phys. Stat. Solidi B, 245, 844 (2008)