title: Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships.
abstract: We describe at the quantum-chemical level the main parameters that control charge transport at the molecular scale in discotic liquid crystals. The focus is on stacks made of triphenylene, hexaazatriphenylene, hexaazatrinaphthylene, and hexabenzocoronene molecules and derivatives thereof. It is found that a subtle interplay between the chemical structure of the molecules and their relative positions within the stacks determines the charge transport properties; the molecular features required to promote high charge mobilities in discotic materials are established on the basis of the calculated structure-property relationships. We predict a significant increase in the charge mobility when going from triphenylene to hexaazatrinaphthylene; this finding has been confirmed by measurements carried out with the pulse-radiolysis time-resolved microwave conductivity technique.
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium.
authors.forename: Vincent
authors.initials: V
authors.lastname: Lemaur
authors.forename: Demetrio A
authors.initials: DA
authors.lastname: da Silva Filho
authors.forename: Veaceslav
authors.initials: V
authors.lastname: Coropceanu
authors.forename: Matthias
authors.initials: M
authors.lastname: Lehmann
authors.forename: Yves
authors.initials: Y
authors.lastname: Geerts
authors.forename: Jorge
authors.initials: J
authors.lastname: Piris
authors.forename: Michael G
authors.initials: MG
authors.lastname: Debije
authors.forename: Anick M
authors.initials: AM
authors.lastname: van de Craats
authors.forename: Kittusamy
authors.initials: K
authors.lastname: Senthilkumar
authors.forename: Laurens D A
authors.initials: LD
authors.lastname: Siebbeles
authors.forename: John M
authors.initials: JM
authors.lastname: Warman
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cornil