Photovoltaics containing organic materials has the potential to become highly effective due to a process called singlet fission. The singlet fission propensity of a chromophore strongly depends on its molecular and supramolecular structure or on its environment. These two factors go hand-in-hand: the structural variety at the molecular level opens a wide horizon for synthetic tunability of the crystal packing and solvent dependent singlet fission propensity. Therefore, the discovery of new chromophores able to undergo singlet fission is a very important stage in the development of highly effective organic photovoltaic materials. The introduction of heteroatoms in the polycyclic aromatic hydrocarbons has been proven as a successful strategy for the molecular design of singlet fission chromophores. Moreover, the heteroatoms serve as a source of stronger and directed intermolecular interactions that can be effectively used to steer the supramolecular organization in the real material. Therefore, we have investigated theoretically the singlet fission propensity of nitrogen and oxygen containing organic chromophores. The molecules are structurally similar and are extracted from the PubChem database. Calculations are performed at the molecular level by using the projected unrestricted Hartree-Fock method, the density functional theory and the recently formulated spin-flip simplified time-dependent density functional theory. The singlet fission propensity of the molecules is interpreted in terms of structure and diradical character.

Theoretical investigation of nitrogen and oxygen containing hydrocarbons as potential singlet fission materials

ACS Spring Meeting 2021

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