Physical Chemistry Chemical Physics, volume 22, issue 6, pages 3539-3544

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}

Alexandra Ya. Freidzon ^{1, 2}

A. A. Bagatur'yants ^{1, 2}

National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye Shosse 31, Moscow 115409, Russia |

Federal Research Center “Crystallography and Photonics” Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow 119421, Russia

Publication type: Journal Article

Publication date: 2020-01-22

Royal Society of Chemistry (RSC)

Journal: Physical Chemistry Chemical Physics

scimago Q2

SJR: 0.721

CiteScore: 5.5

Impact factor: 2.9

ISSN: 14639076, 14639084

DOI: 10.1039/c9cp06455a

Copy DOI

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.

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Publisher

Royal Society of Chemistry (RSC)

Journal

Physical Chemistry Chemical Physics

scimago Q2

SJR

0.721

CiteScore

5.5

Impact factor

2.9

ISSN

14639076 (Print)

14639084 (Electronic)

Labs

Laboratory of Quantum Chemistry and Molecular Modeling

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

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