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2010-12-16 - Colloque/Présentation - communication orale - Anglais - 58 page(s)

Olivier Yoann , "Charge transport in liquid-crystalline materials: An atomistic picture" in PACIFICHEM 2010, Honolulu, Etats-Unis, 2010

  • Codes CREF : Physico-chimie générale (DI1320), Chimie quantique (DI1321)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)

Abstract(s) :

(Anglais) Among the variety of possible technological applications of liquid crystals (LC) molecules and polymers, an emerging one consists in their employment as active materials in organic electronic devices, such as field-effect transistors and solar cells. The interest for those materials comes from the remarkable self-assembling properties of these materials in well-ordered morphologies which insure the possibility for easy processing and efficient charge and energy transport aimed in organic electronics for low-cost commercial applications. The macroscopic behavior which is probed by device scientists turns out from the interplay of molecular electronic properties with the microscopic positional and orientational structure of the material in its bulk phase. Recently, we show that we were able by means of atom Molecular Dynamics (MD) simulations to reproduce in a quantitative way the phase organization and transitions of LC materials [1]. The morphologies of the different phases are then used as a starting point for Quantum-Chemical (QC) characterization of the microscopic charge transport properties (transfer integrals and reorganization energies) which in combination with Kinetic Monte-Carlo technique allows us to access to charge carrier mobility, quantity of interest for the device scientists. After general concerns about charge transport (CT) in the hopping regime [2], we present in this contribution different studies on calamitic [3] and discotic [4] LC materials combining MD simulations of molecular assembly and QC calculations to show the impact of the dynamic nature of LC systems on the microscopic CT parameters as well as on charge carrier mobility.