Theoretical characterization of charge transport in one-dimensional collinear arrays of organic conjugated molecules

Lucas Viani, Yoann Olivier, Stavros Athanasopoulos, Demetrio A. da Silva Filho, Jürg Hulliger, Jean Luc Brédas, Johannes Gierschner, Jérôme Cornil

Research output: Contribution to journalArticlepeer-review

Abstract

A great deal of interest has recently focused on host-guest systems consisting of one-dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push-pull compounds is generally detrimental to the charge transport properties.

Original languageEnglish
Pages (from-to)1062-1068
Number of pages7
JournalChemPhysChem
Volume11
Issue number5
DOIs
Publication statusPublished - 6 Apr 2010
Externally publishedYes

Keywords

  • Donor-acceptor systems
  • Electron transfer
  • Host-guest chemistry
  • Organic materials
  • Quantum chemistry

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