Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 26: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale II
O 26.2: Talk
Tuesday, March 17, 2015, 14:30–14:45, MA 004
Charge separation dynamics and opto-electronic properties of a diaminoterephthalate-C60 dyad — •Stefano Pittalis1, Alain Delgado1, Jörg Robin2, Lena Freimuth3, Jens Christoffers3, Christoph Lienaua2, and Carlo Andrea Rozzi1 — 1Istituto Nanoscienze - CNR, Modena, Italy — 2Institut fuer Physik and Center of Interface Science, Carl von Ossietzky Universität, Oldenburg, Germany — 3Institut fuer Chemie and Center of Interface Science, Carl von Ossietzky Universität, Oldenburg, Germany
A novel dyad composed of a diaminoterephthalate scaffold, covalently linked to a Fullerene derivative, is explored as a nanosized charge separation unit powered by solar energy. Its opto-electronic properties are studied and the charge separation rate is determined. Simulations of the coupled electronic and nuclear dynamics in the Ehrenfest approximation are carried out on a sub 100 fs time scale after photoexcitation in order to gain insights about the mechanisms driving the the charge separation. In particular, the role of vibronic coupling and of the detailed morphology are highlighted.