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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, and J. Cornil, Washington (2010)

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.

Partners : UMons, UNIBO, ULB

Place of Publication : Washington

Date of Publication : 2009/02/10

Additional Data : JOURNAL OF PHYSICAL CHEMISTRY B, Volume: 113 Issue: 43

Link to the online version of the article.