Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks

Y. Olivier; L. Muccioli; V. Lemaur; Y. H. Geerts; C. Zannoni; J. Cornil

doi:10.1021/jp9061169

Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks

Y. Olivier, L. Muccioli, V. Lemaur, Y. H. Geerts, C. Zannoni, J. Cornil

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

Abstract

We present a joint molecular dynamics (MD)/kinetic Monte Carlo (KMC) study aimed at the atomistic description of charge transport in stacks of liquid-crystalline tetraalkoxy-substituted, metal-free phthalocyanines. The molecular dynamics simulations reproduce the major structural features of the mesophases, in particular, a phase transition around 340 K between the rectangular and hexagonal phases. Charge transport simulations based on a Monte Carlo algorithm show an increase by 2 orders of magnitude in the hole mobility when accounting for the rotational and translational dynamics. The results point to the formation of dynamical structural defects along the columns.

Original language	English
Pages (from-to)	14102-14111
Number of pages	10
Journal	Journal of physical chemistry B
Volume	113
Issue number	43
DOIs	https://doi.org/10.1021/jp9061169
Publication status	Published - 29 Oct 2009
Externally published	Yes

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abstract = "We present a joint molecular dynamics (MD)/kinetic Monte Carlo (KMC) study aimed at the atomistic description of charge transport in stacks of liquid-crystalline tetraalkoxy-substituted, metal-free phthalocyanines. The molecular dynamics simulations reproduce the major structural features of the mesophases, in particular, a phase transition around 340 K between the rectangular and hexagonal phases. Charge transport simulations based on a Monte Carlo algorithm show an increase by 2 orders of magnitude in the hole mobility when accounting for the rotational and translational dynamics. The results point to the formation of dynamical structural defects along the columns.",

author = "Y. Olivier and L. Muccioli and V. Lemaur and Geerts, {Y. H.} and C. Zannoni and J. Cornil",

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AU - Olivier, Y.

AU - Muccioli, L.

AU - Lemaur, V.

AU - Geerts, Y. H.

AU - Zannoni, C.

AU - Cornil, J.

PY - 2009/10/29

Y1 - 2009/10/29

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AB - We present a joint molecular dynamics (MD)/kinetic Monte Carlo (KMC) study aimed at the atomistic description of charge transport in stacks of liquid-crystalline tetraalkoxy-substituted, metal-free phthalocyanines. The molecular dynamics simulations reproduce the major structural features of the mesophases, in particular, a phase transition around 340 K between the rectangular and hexagonal phases. Charge transport simulations based on a Monte Carlo algorithm show an increase by 2 orders of magnitude in the hole mobility when accounting for the rotational and translational dynamics. The results point to the formation of dynamical structural defects along the columns.

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JO - Journal of physical chemistry B

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ER -

Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks

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