Berlin 2008 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 10: POSTERS New Materials, Organic Semiconductors

CPP 10.6: Poster

Montag, 25. Februar 2008, 16:45–19:00, Poster A

Charge transfer between covalently bound oligothiophenes and fullerene — •Wichard J D Beenken — Technische Universität Ilmenau, FG Theoretische Physik I, Weimarer Str. 25, 98693 Ilmenau

Understanding the charge transfer between conjugated polymers, esp. poly-thiophenes, and fullerenes or their derivates is of high interest, since this is the key process for polymer-based organic solar cells. Nevertheless, there exist only very few theoretical studies about this system. The main problem is the undefined conformation between the two constituents. Using quantum-chemical methods, esp. TD-DFT, we calculated several oligo-thiophenes of various lengths, which were covalently bound to the fullerene C60. We identified several charge transfer states by plotting the respective charge-difference densities. Thereby it turns out that the kind of bridge between thiophene and C60 is crucial for the charge transfer energetics. We will show how one may try to eliminate this effect.