Charge Separation Dynamics and Opto-Electronic Properties of a Diaminoterephthalate-C60 Dyad

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 charge separation. In particular, the role of vibronic coupling and of the detailed morphology are highlighted.