Dresden 2014 – scientific programme

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DS: Fachverband Dünne Schichten

DS 5: Organic Electronics and Photovoltaics II (joint session with CPP, HL, O)

DS 5.3: Talk

Monday, March 31, 2014, 15:30–15:45, ZEU 222

Theoretical Study of Simultaneous Electron- and Excitation Energy Transfer in a Fullerene-Chromophore Complex — •Thomas Plehn, Jörg Megow, and Volkhard May — Humboldt-Universität zu Berlin, Germany

Mainly during the last decade fullerene based molecular systems have been of increasing interest with regard to future components in dye sensitized solar cells and artificial photosynthetic systems. This theoretical study focuses on the characteristic photoinduced charge separation process in a supramolecular complex containing a single fullerene and six pyropheophorbide-a molecules. For this purpose the excitation energy transfer processes are treated among the six chromophores. Simultaneously electron transfer takes place from the excited chromophores to the fullerene. The whole investigation uses molecular dynamics simulations of the highly flexible complex in explicit solvent environment. The transfer phenomena are described in terms of a special mixed quantum-classical version of the Förster- [1] and the well-known classical Marcus rate. Finally the charge separation process is computed concerning an ensemble of complexes. The resulting dynamics are in very good agreement with appropriate experimental data [2].

[1] J. Megow et al., ChemPhysChem 2011, 12 645-656

[2] M. Regehly et al., J. Phys. Chem. B 2007, 111, 998