Charge separation dynamics and opto-electronic properties of a diaminoterephthalate- C 60 diad

TL;DR

This study investigates a novel diad combining diaminoterephthalate and Fullerene for solar energy conversion, analyzing its charge separation dynamics and opto-electronic properties through simulations to understand the underlying mechanisms.

Contribution

It introduces a new diad structure and provides detailed simulation insights into its charge separation mechanisms and the influence of vibronic coupling and morphology.

Findings

Charge separation occurs on a sub 100 fs timescale.

Vibronic coupling significantly influences charge transfer.

Morphology impacts the efficiency of charge separation.

Abstract

A novel diad 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 ona 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.