Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer

Organic solar cells provide the possibility to enhance the efficiency and to overcome the Shockley-Queisser limit. In this talk we present results for the simulation of quantum transport effects in a tetracene para dimers, a large organic molecule modelled by a Frenkel-exciton Hamiltonian. We account for the full quantum dynamics going beyond the Born-Oppenheimer approximation. For that purpose we use a new numerically unbiased representation of the molecule's wave function enabling us to compare with experiments, exhibiting good agreement. With this powerful approach we map out a phase diagram aiming and determining the experimental sweet spot yielding the highest charge carrier production rate. Furthermore, we develop a physical picture indicating that the coherent time scale in which most of the yield is generated is driven by a renormalization of the bare modes and make suggestions on how to manipulate this for the development of more efficient organic solar cells.