Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 62: Organic Electronics and Photovoltaics III (joint session CPP/DS/HL/O, organized by CPP)

CPP 62.5: Vortrag

Freitag, 11. März 2016, 10:30–10:45, H40

Intermolecular hopping transfer between DPP-based donor-acceptor polymers: A first principle study — •Florian Günther^{1, 2}, Sibylle Gemming^{1, 3}, and Gotthard Seifert² — ¹Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany — ²Institute of Physical Chemistry and Electrochemistry, Dresden University of Technology, Dresden, Germany — ³Institute of Physics, Technical University Chemnitz, Germany

Diketopyrrolopyrrole (DPP) based materials have recently been considered as promising candidates for novel organic electronics. Here, we report about our investigation on intermolecular charge transfer between DPP-based polymers. We utilize Marcus transfer theory and evaluate the required quantities, the reorganisation energy and the coupling, by density functional-based tight binding (DFTB) calculations.. Due to its computational efficiency as well as the opportunity to tune some calculation features, the DFTB method is well suited for this purpose. In doing so, the coupling elements have been calculated for various stacking formations. In order to derive a single quantity, which can been used for calculate the transfer rates, an energy-weighted statistical approach has been utilised.

The obtained values allow to analyse the charge carrier mobilities in dependence of isomeric effects as the orientation of the individual units, of the molecular structure as fuctionalization, or the meaning of stacking properties as parallel and anti-parallel.