Regensburg 2016 – scientific programme
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DS: Fachverband Dünne Schichten
DS 58: Organic Electronics and Photovoltaics III
(Joint session of CPP, DS, HL and O, organized by CPP)
DS 58.5: Talk
Friday, March 11, 2016, 10:30–10:45, H40
Intermolecular hopping transfer between DPP-based donor-acceptor polymers: A first principle study — •Florian Günther1, 2, Sibylle Gemming1, 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.