Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships

V. Lemaur, D.A. Silva Filho, da, V. Coropceanu, M. Lehmann, Y.H. Geerts, J. Piris, M.G. Debije, A.M. Craats, van de, K. Senthilkumar, L.D.A. Siebbeles, J.M. Warman, J.L. Brédas, J. Cornil

Research output: Contribution to journalArticleAcademicpeer-review

428 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)3271-3279
JournalJournal of the American Chemical Society
Volume126
Issue number10
DOIs
Publication statusPublished - 2004

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