Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure-Property Relationships

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• 作者：Vincent Lemaur ; Demetrio A. da Silva Filho ; Veaceslav Coropceanu ; Matthias Lehmann ; Yves Geerts ; Jorge Piris ; Michael G. Debije ; Anick M. van de Craats ; Kittusamy Senthilkumar ; Laurens D. A Siebbeles
• 刊名：Journal of the American Chemical Society
• 出版年：2004
• 出版时间：March 17, 2004
• 年：2004
• 卷：126
• 期：10
• 页码：3271 - 3279
• 全文大小：342K
• 年卷期：v.126,no.10(March 17, 2004)
• ISSN：1520-5126

文摘

We describe at the quantum-chemical level the main parameters that control charge transportat 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 positionswithin the stacks determines the charge transport properties; the molecular features required to promotehigh charge mobilities in discotic materials are established on the basis of the calculated structure-propertyrelationships. We predict a significant increase in the charge mobility when going from triphenylene tohexaazatrinaphthylene; this finding has been confirmed by measurements carried out with the pulse-radiolysis time-resolved microwave conductivity technique.