Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores

Singlet fission is a highly desired process in photovoltaic devices as it can significantly enhance photoelectric conversion efficiency. Exploitation of this photovoltaics hindered by the lack appropriate chromophores. We used mixed-reference spin-flip time-dependent density functional theory (TDDFT) to investigate five dicarbonyl anthracenes and phenanthrenes, with purpose design singlet Two molecules were found be promising candidates. For all molecules, oxygen lone pair orbitals involved excited states that are relevant fission.