Electronic property trends of single-component organic molecular crystals containing C, N, O, and H

An energetics assessment of benzo[a]tetracene and benzo[a]pyrene as triplet–triplet annihilation emitters

“…The fundamental energy gap decreases from isolated molecules to the solid state, owing to the polarization energy of the dielectric screening and is further narrowed by the band dispersion resulting from electronic coupling between the frontier orbitals of neighboring molecules. 24,102 The exciton binding energy also differs between isolated molecules and solids due to the different spatial distributions of exciton wavefunctions. For example, the excited states of rubrene are valence states for a molecule in the gas phase, but they may be extended over several neighboring molecules in crystals, exhibiting a large percentage of CT character.…”