Theoretical characterization of the structural and hole transport dynamics in liquid-crystalline phthalocyanine stacks.
نویسندگان
چکیده
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.
منابع مشابه
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عنوان ژورنال:
- The journal of physical chemistry. B
دوره 113 43 شماره
صفحات -
تاریخ انتشار 2009