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 4.12: Poster

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

Charge transport in carbazole-based crystals — •Thorsten Vehoff¹, James Kirkpatrick², Alessandro Troisi³, and Denis Andrienko¹ — ¹Max Planck Institut für Polymerforschung, Mainz — ²Imperial College London, London, UK — ³Department of Chemistry and Center of Scientific Computing, University of Warwick, UK

We compare two descriptions of charge transport in organic semiconducting crystals. The first approach is based on a semi-classical Hamiltonian with the non-local electron-phonon coupling. The second is the variable range hopping model based on the Marcus’ charge transfer theory. Molecular dynamics (MD) simulations of the crystalline phase of 6,12-dimethoxy-5,11-dihydroindolo[3,2-b]carbazole are performed. The transfer integrals for nearest neighbor pairs are calculated with the molecular orbital overlap method. Charge dynamics is simulated using kinetic Monte Carlo technique with rates calculated from Marcus’ theory [1]. Based on the same MD trajectory, the mobility is calculated by monitoring the spread of a wave function over a few neighboring molecules using numerical integration of the small polaron model Hamiltonian [2]. Both results are compared to time of flight measurements.

1. J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer and D. Andrienko, Phys. Rev. Lett. 98, 227402 (2007)
2. A. Troisi, Adv. Mater. 19, 2000-2004, (2007)