Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks.
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.
Olivier
Y
Y
Laboratory for Chemistry of Novel Materials, University of Mons-Hainaut, Place du Parc 20, BE-7000 Mons, Belgium.
Muccioli
L
L
Lemaur
V
V
Geerts
Y H
YH
Zannoni
C
C
Cornil
J
J