Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Poster: Organic Electronics and Photovoltaics
CPP 30.21: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Chemical doping of semiconduting donor-acceptor polymers: a DFT study of the charge transfer — •Florian Günther1, 2, Anton Kiriy3, Sibylle Gemming1, 4, and Gotthard Seifert2 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany — 2Leibniz-Institut für Polymerforschung Dresden,Dresden,Germany — 3Institute of Physical Chemistry and Electrochemistry, Dresden University of Technology, Dresden, Germany — 4Institute of Physics, Technical University Chemnitz, Germany
Donor-acceptor (DA) polymers have recently been considered as promising candidates for novel organic electronics such as organic field effect transistors. Combining these systems with organic molecules having high electron affinity (low ionisation potential) leads to a charge transfer, and thus to doping of the organic semiconductor.
In this study, we theoretically evaluate the charge transfer between DA model compounds as Diketopyrrolopyrrole-dithienylthieno[3,2-b]thiophene (DPP-TT) and p-dopant molecules as tetrafluorotetracyanoquinodimethane (F4-TCNQ) based on density functional theory (DFT) calculations. Furthermore, different structural formations are under consideration in order to obtain most stable configurations.
Interestingly, we observe in the lowest energy complex, the dopant molecule is located quite closely to the acceptor unit of the polymer (DPP) where the charge transfer process proceeds to the lowest extend.