Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study
Ilya Dmitrievich Krysko
1, 2, 3, 4, 5, 6, 7
,
Alexandra Ya. Freidzon
1, 2, 3, 4, 5, 6, 7
,
A. A. Bagatur'yants
1, 2, 3, 4, 5, 6, 7
2
4
Moscow 115409
5
Russia
|
6
7
RUSSIAN ACADEMY OF SCIENCES
Publication type: Journal Article
Publication date: 2020-01-22
scimago Q2
wos Q2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
31994567
Physical and Theoretical Chemistry
General Physics and Astronomy
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. 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.
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Krysko I. D. et al. Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 6. pp. 3539-3544.
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Krysko I. D., Freidzon A. Y., Bagatur'yants A. A. Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 6. pp. 3539-3544.
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TY - JOUR
DO - 10.1039/c9cp06455a
UR - https://xlink.rsc.org/?DOI=C9CP06455A
TI - Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study
T2 - Physical Chemistry Chemical Physics
AU - Krysko, Ilya Dmitrievich
AU - Freidzon, Alexandra Ya.
AU - Bagatur'yants, A. A.
PY - 2020
DA - 2020/01/22
PB - Royal Society of Chemistry (RSC)
SP - 3539-3544
IS - 6
VL - 22
PMID - 31994567
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2020_Krysko,
author = {Ilya Dmitrievich Krysko and Alexandra Ya. Freidzon and A. A. Bagatur'yants},
title = {Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study},
journal = {Physical Chemistry Chemical Physics},
year = {2020},
volume = {22},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://xlink.rsc.org/?DOI=C9CP06455A},
number = {6},
pages = {3539--3544},
doi = {10.1039/c9cp06455a}
}
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Krysko, Ilya Dmitrievich, et al. “Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study.” Physical Chemistry Chemical Physics, vol. 22, no. 6, Jan. 2020, pp. 3539-3544. https://xlink.rsc.org/?DOI=C9CP06455A.