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TT: Fachverband Tiefe Temperaturen

TT 49: Frontiers of Electronic Structure Theory: Charge and Spin Dynamics (jointly with O, HL)

TT 49.2: Vortrag

Dienstag, 17. März 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.