Ilya Krysko, Alexandra Freidzon and Alexander Bagaturyants, Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study, Phys. Chem. Chem. Phys., 2020, 22, 3539-3544

Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study, Phys. Chem. Chem. Phys., 2020, 22, 3539-3544

By Ilya Dmitrievich Krysko, Alexandra Yakovlevna Freidzon and Alexander Alexandrovich Bagaturyants

 

Hole-hopping parameters for Marcus-like charge transport, Marcus hole hopping rates, and hole mobilities are calculated for a series of model dimers of a typical hole-transporting material α-NPD using multireference quantum chemistry. The parameters are extracted from the two-state energy profiles built for charge hopping between two states with a hole localized on each of the monomers. The dependence of the hopping integral on the intermolecular arrangement in the dimer is studied. It is shown that at short intermolecular distances strong orbital interactions between molecules cause a drastic increase in the hopping integral and, therefore, in the hopping rate.