par Olivier, Yvette 
;Muccioli, L;Lemaur, Vincent;Geerts, Yves ;Zannoni, C;Cornil, Jérôme
Référence Journal of Physical Chemistry (1952), 113, 43, page (14102-14111)
Publication Publié, 2009
;Muccioli, L;Lemaur, Vincent;Geerts, Yves ;Zannoni, C;Cornil, Jérôme Référence Journal of Physical Chemistry (1952), 113, 43, page (14102-14111)
Publication Publié, 2009
Article révisé par les pairs
| Résumé : | 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. |
