Charge Separation Dynamics and Opto‐Electronic Properties of a Diaminoterephthalate‐C60 Dyad. (10th November 2014)

• Record Type: Journal Article
• Authors: Pittalis, Stefano; Delgado, Alain; Robin, Jörg; Freimuth, Lena; Christoffers, Jens; Lienau, Christoph; Rozzi, Carlo Andrea
• Is Part Of: Advanced functional materials. Volume 25:Number 13(2015)
• Page Start: 2047
• Page End: 2053
• Publication Date: 2014-11-10
• Subjects: solar energy -- charge separation -- vibronic coupling; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adfm.201402316
• Languages: English
• ISSNs: 1616-301X

Abstract

Abstract : 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. Abstract : Photoinduced charge separation occurs on a 100 fs time scale in a diaminoterephthalate‐C60 dyad. Quantum simulations are performed to study the excited state dynamics of a new dyad. The chemical flexibility and optical properties of the chromophore moiety make this system a particularly useful model to study the early steps in the photovoltaic energy conversion. The simulations clarify the influence of electron‐nuclei coupling and molecular conformation on the charge separation efficiency of the molecule.