Abstract
Singlet fission is a spin-allowed process by which two non-interacting triplet excitons are generated from a singlet exciton. This type of multiexciton generation mechanism may have the potential to overcome the Shockley-Queisser limit and could enable the development of more efficient solar cells. In this contribution, we analyze intramolecular singlet fission in two modified pentacene dimers covalently bonded to a xanthene spacer employing density functional theory and multireference perturbation theory methods. The systems investigated differ in the electronic structure and bulkiness of the substituents used and in this work we analyze the impact that these aspects have in the relative contributions of the direct and mediated mechanisms to the intramolecular singlet fission.
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