Dresden 2009 – wissenschaftliches Programm

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SYOP: Symposium Organic Photovoltaics: From Single Molecules to Devices

SYOP 4: Organic Photovoltaics: from Single Molecules to Devices

SYOP 4.11: Poster

Donnerstag, 26. März 2009, 16:30–19:00, P1A

Theoretical study of morphology and charge transport in amorphous Alq3 — •Alexander Lukyanov¹, Christian Lennartz², and Denis Andrienko¹ — ¹Max Planck Institute for Polymer Research, Mainz — ²Department of Scientific Computing, BASF, Ludwigshafen

A force-field for tris(8-hydroxyquinoline) aluminium (Alq3) - a compound widely used in organic light emitting diodes [1] - is developed and verified by comparing classical and first principles (DFT, B3LYP functional) molecular dynamics simulations. This force-field is then used to simulate large scale morphologies of amorphous Alq3. Given the realistic morphology, charge transport in thin films of amorphous Alq3 is analyzed withing the framework of high temperature non-adiabatic Marcus’ theory [2].

1. J.J. Kwiatkowski, J. Nelson, H. Li, J.-L. Bredas, W. Wenzel, and C. Lennartz, Phys. Chem. Chem. Phys. 14, 1852 (2008)
2. J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer and D. Andrienko, Phys. Rev. Lett. 98, 227402 (2007)