Article (Scientific journals)
Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks
Olivier, Yoann; Muccioli, L.; Lemaur, Vincent et al.
2009In Journal of Physical Chemistry B, 113 (43), p. 14102-14111
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Abstract :
[en] 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.
Disciplines :
Chemistry
Physics
Author, co-author :
Olivier, Yoann ;  Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Muccioli, L.
Lemaur, Vincent  ;  Université de Mons > Unités externes > Materia Nova ASBL
Geerts, Yves
Zannoni, C.
Cornil, Jérôme ;  Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Language :
English
Title :
Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks
Publication date :
29 October 2009
Journal title :
Journal of Physical Chemistry B
ISSN :
1520-6106
eISSN :
1520-5207
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
113
Issue :
43
Pages :
14102-14111
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S817 - Chimie des matériaux nouveaux
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux
Commentary :
Publié le 2 octobre 2009
Available on ORBi UMONS :
since 10 June 2010

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