EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - EUROMAT 2021

A decade ago, it was shown that the organic photovoltaics have the potential to be highly efficient due to a process known as singlet fission (SF). Hence, the identifying of SF chromophores is a key stage in the development of a new generation of solar cells.
A number of studies demonstrate that the SF propensity is strongly dependent on the molecular structure and the supramolecular organization. For example, the doping of acenes with B, N separately or in combination, is a proven approach in the design of SF solar cell materials. Indeed, the inset of heteroatoms modifies the pi-conjugation, but it also allows for stronger and specific intermolecular interactions, which serve for the synthetically oriented supramolecular organization of the new materials.
Employing the strategy of heteroatoms introduction, this study focuses on polycyclic conjugated N- and/or O-containing hydrocarbons as potential SF chromophores. Part of the compounds were extracted from the PubChem database; others were modelled in our laboratory. The calculations at the molecular level were made with a combination of quantum-chemical methods (PUHF, DFT, TD-DFT and SF-sTD-DFT) and the results were interpreted in the light of structure-property relationships.