Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study

Abstract

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.

Anisotropic Hole Transport in ap-Quaterphenyl Molecular Crystal: Theory and Simulation

“…The mobilities estimated by eq agree well with the experimental data of ref . The relatively high hole mobilities of 4P (as compared to, say, α-NPD) calculated are obtained under the assumption that all of the monomer pairs in the [100] direction are symmetric (e.g., of B1 or B3 type). Obviously, this is not the case in a real crystal because torsional vibrations of the phenyl rings in 4P monomers are not correlated.…”

“…As mentioned above, the Marcus hopping parameters Δ G 0 , λ, and | V | were found from the energy profiles as curve splittings at the minima and at the avoided crossing point. Although cheap and easy methods, such as energy splitting in the dimer, are frequently used for calculating | V |, we have shown that such estimates may be unreliable and not correlate with the actual profile splitting that enters into eq .…”

“…The energy profiles of hole migration were built according to the procedure described in ref. The optimized neutral molecule was put in place of one of the monomers, and the radical cation was put in place of the other one.…”

“…Previously, we successfully used the Marcus model in the theoretical study of hole mobility in the electron-transporting semiconductor and hole blocker Bebq2, 10 and in the holetransporting semiconductor α-NPD. 11 In this work, we used the Marcus model not only to simulate the hole conductivity of pquaterphenyl but also to study the effects of conformations, molecular arrangement, and polarizable environment on the hole transport and on the hole-hopping profiles.…”

Fullerene C70/porphyrin hybrid nanoarchitectures: single-cocrystal nanoribbons with ambipolar charge transport properties

“…For example, Krysko et al employed the multireference quantum chemistry method. 31 The generalized Mulliken–Hush method was adopted to calculate electronic couplings for hole transfers in DNA. 32 In the coupling constant calculations for the hopping process, the localization of hole may be a key factor.…”