Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene

Nicolas G. Martinelli; Yoann Olivier; Stavros Athanasopoulos; Maricarmen Ruiz Delgado; Kathryn R. Pigg; Demétrio A. Da Silva Filho; Roei S. Sánchezcarrera; Elisabetta Venuti; Raffaele G. Delia Valle; Jean Luc Brédas; David Beljonne; Jérôme Cornil

doi:10.1002/cphc.200900298

Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene

Nicolas G. Martinelli, Yoann Olivier, Stavros Athanasopoulos, Maricarmen Ruiz Delgado, Kathryn R. Pigg, Demétrio A. Da Silva Filho, Roei S. Sánchezcarrera, Elisabetta Venuti, Raffaele G. Delia Valle, Jean Luc Brédas, David Beljonne, Jérôme Cornil^*

^*Corresponding author for this work

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

78 Scopus citations

Abstract

We have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure

Original language	English (US)
Pages (from-to)	2265-2273
Number of pages	9
Journal	ChemPhysChem
Volume	10
Issue number	13
DOIs	https://doi.org/10.1002/cphc.200900298
State	Published - Sep 14 2009
Externally published	Yes

Keywords

Acenes
Electron-transfer process
Molecular crystals
Molecular dynamics
Molecular mechanics

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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10.1002/cphc.200900298

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Martinelli, N. G., Olivier, Y., Athanasopoulos, S., Delgado, M. R., Pigg, K. R., Da Silva Filho, D. A., Sánchezcarrera, R. S., Venuti, E., Delia Valle, R. G., Brédas, J. L., Beljonne, D., & Cornil, J. (2009). Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene. ChemPhysChem, 10(13), 2265-2273. https://doi.org/10.1002/cphc.200900298

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title = "Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene",

abstract = "We have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure",

keywords = "Acenes, Electron-transfer process, Molecular crystals, Molecular dynamics, Molecular mechanics",

author = "Martinelli, {Nicolas G.} and Yoann Olivier and Stavros Athanasopoulos and Delgado, {Maricarmen Ruiz} and Pigg, {Kathryn R.} and {Da Silva Filho}, {Dem{\'e}trio A.} and S{\'a}nchezcarrera, {Roei S.} and Elisabetta Venuti and {Delia Valle}, {Raffaele G.} and Br{\'e}das, {Jean Luc} and David Beljonne and J{\'e}r{\^o}me Cornil",

year = "2009",

month = sep,

day = "14",

doi = "10.1002/cphc.200900298",

language = "English (US)",

volume = "10",

pages = "2265--2273",

journal = "ChemPhysChem",

issn = "1439-4235",

publisher = "Wiley-VCH Verlag",

number = "13",

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Martinelli, NG, Olivier, Y, Athanasopoulos, S, Delgado, MR, Pigg, KR, Da Silva Filho, DA, Sánchezcarrera, RS, Venuti, E, Delia Valle, RG, Brédas, JL, Beljonne, D & Cornil, J 2009, 'Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene', ChemPhysChem, vol. 10, no. 13, pp. 2265-2273. https://doi.org/10.1002/cphc.200900298

TY - JOUR

T1 - Influence of intermolecular vibrations on the electronic coupling in organic semiconductors

T2 - the case of anthracene and perfluoropentacene

AU - Martinelli, Nicolas G.

AU - Olivier, Yoann

AU - Athanasopoulos, Stavros

AU - Delgado, Maricarmen Ruiz

AU - Pigg, Kathryn R.

AU - Da Silva Filho, Demétrio A.

AU - Sánchezcarrera, Roei S.

AU - Venuti, Elisabetta

AU - Delia Valle, Raffaele G.

AU - Brédas, Jean Luc

AU - Beljonne, David

AU - Cornil, Jérôme

PY - 2009/9/14

Y1 - 2009/9/14

N2 - We have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure

AB - We have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure

KW - Acenes

KW - Electron-transfer process

KW - Molecular crystals

KW - Molecular dynamics

KW - Molecular mechanics

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JF - ChemPhysChem

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ER -

Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene

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