Characterization of the molecular parameters determining charge transport in anthradithiophene

O. Kwon; V. Coropceanu; N. E. Gruhn; J. C. Durivage; J. G. Laquindanum; H. E. Katz; J. Cornil; J. L. Brédas

doi:10.1063/1.1689636

Characterization of the molecular parameters determining charge transport in anthradithiophene

O. Kwon^*, V. Coropceanu, N. E. Gruhn, J. C. Durivage, J. G. Laquindanum, H. E. Katz, J. Cornil, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

148 Scopus citations

Abstract

The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.

Original language	English (US)
Pages (from-to)	8186-8194
Number of pages	9
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	120
Issue number	17
DOIs	https://doi.org/10.1063/1.1689636
State	Published - May 1 2004
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Characterization of the molecular parameters determining charge transport in anthradithiophene",

abstract = "The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.",

author = "O. Kwon and V. Coropceanu and Gruhn, {N. E.} and Durivage, {J. C.} and Laquindanum, {J. G.} and Katz, {H. E.} and J. Cornil and Br{\'e}das, {J. L.}",

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AU - Kwon, O.

AU - Coropceanu, V.

AU - Gruhn, N. E.

AU - Durivage, J. C.

AU - Laquindanum, J. G.

AU - Katz, H. E.

AU - Cornil, J.

AU - Brédas, J. L.

PY - 2004/5/1

Y1 - 2004/5/1

N2 - The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.

AB - The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.

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JO - JOURNAL OF CHEMICAL PHYSICS

JF - JOURNAL OF CHEMICAL PHYSICS

IS - 17

ER -

Characterization of the molecular parameters determining charge transport in anthradithiophene

Abstract

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