Proceedings of nanoGe Spring Meeting 2022 (NSM22)
DOI: https://doi.org/10.29363/nanoge.nsm.2022.237
Publication date: 7th February 2022
Organic diradicals based on p-conjugated molecules have been proposed to fulfill the thermodynamic requirements for singlet exciton fission (SEF), S1 ≈ 2 T1. This is based on the particular stabilization of the first triplet excited state (i.e., T1) regarding the singlet ground electronic state (i.e., S0) due to the mitigation of exchange repulsion in the open-shell form. In the case of diradicals made of quinoidal organic cores, the energy distribution of the excited state is controlled by the gaining of aromaticity in the ground electronic state. This provides with a powerful tool to design organic molecules with varying diradical character to be applied as chromophores in SEF. SEF is proposed as a way to increase the charge generation efficiency of organic photovoltaics devices. In this talk, the conceptual basis of the electronic structure of diradicals will be presented together with the implications in the design of molecules for SEF as well as a few examples on organic molecules showing this phenomenon.
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