Electronic Couplings for Triplet–Triplet Annihilation Upconversion in Crystal Rubrene
Aitor Diaz-Andres,
Claire Tonnelé,
David Casanova
Abstract:Triplet–triplet
annihilation photon upconversion (TTA-UC)
is a process able to repackage two low-frequency photons into light
of higher energy. This transformation is typically orchestrated by
the electronic degrees of freedom within organic compounds possessing
suitable singlet and triplet energies and electronic couplings. In
this work, we propose a computational protocol for the assessment
of electronic couplings crucial to TTA-UC in molecular materials and
apply it to the study of crystal rubrene. Our meth… Show more
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