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 journalArticlepeer-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 languageEnglish
Pages (from-to)14102-14111
Number of pages10
JournalJournal of physical chemistry B
Volume113
Issue number43
DOIs
Publication statusPublished - 29 Oct 2009
Externally publishedYes

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