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Title: Dielectric properties of crystalline organic molecular films in the limit of zero overlap

We present the calculation of the static dielectric susceptibility tensor and dipole field sums in thin molecular films in the well-defined limit of zero intermolecular overlap. Microelectrostatic and charge redistribution approaches are applied to study the evolution of dielectric properties from one to a few molecular layers in films of different conjugated molecules with organic electronics applications. Because of the conditional convergence of dipolar interactions, dipole fields depend on the shape of the sample and different values are found in the middle layer of a thick film and in the bulk. The shape dependence is eliminated when depolarization is taken into account, and the dielectric tensor of molecular films converges to the bulk limit within a few molecular layers. We quantify the magnitude of surface effects and interpret general trends among different systems in terms of molecular properties, such as shape, polarizability anisotropy, and supramolecular organization. A connection between atomistic models for molecular dielectrics and simpler theories for polarizable atomic lattices is also provided.
Authors:
 [1] ; ;  [2]
  1. Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, BE-7000 Mons, Belgium and Department of Physics, University of Liège, Allée du 6 Août 17, BE-4000 Liège (Belgium)
  2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
Publication Date:
OSTI Identifier:
22493671
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 3; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; CONVERGENCE; DEPOLARIZATION; DIELECTRIC MATERIALS; DIELECTRIC PROPERTIES; DIELECTRIC TENSOR; DIPOLES; FILMS; LAYERS; MOLECULES; POLARIZABILITY; SURFACES