• DOI:10.1021/jp9061169
• Corpus ID: 7110242

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

@article{Olivier2009TheoreticalCO,
  title={Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks.},
  author={Yoann Olivier and Luca Muccioli and Vincent Lemaur and Yves Henri Geerts and Claudio Zannoni and J{\'e}r{\^o}me Cornil},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 43},
  pages={
          14102-11
        }
}

• Y. Olivier, L. Muccioli, +3 authors J. Cornil
• Published 2 October 2009
• Materials Science
• The journal of physical chemistry. B

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.