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      Accurate method for obtaining band gaps in conducting polymers using a DFT/hybrid approach

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      Author(s)
      Salzner, U.
      Pickup, P. G.
      Poirier, R. A.
      Lagowski, J. B.
      Date
      1998
      Source Title
      Journal of Physical Chemistry A
      Print ISSN
      1089-5639
      Publisher
      American Chemical Society
      Volume
      102
      Issue
      15
      Pages
      2572 - 2578
      Language
      English
      Type
      Article
      Item Usage Stats
      228
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      322
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      Abstract
      DFT calculations on a series of oligomers have been used to estimate band gaps, ionization potentials, electron affinities, and bandwidths for polyacetylene, polythiophene, polypyrrole, polythiazole, and a thiophene - thiazole copolymer. Using a slightly modified hybrid functional, we obtain band gaps within 0.1 eV of experimental solid-state values Calculated bond lengths and bond angles for the central ring of sexithiophene differ by less than 0.026 Å and 0.7° from those of the sexithiopnene crystal structure. IPs and EAs are overestimated by up to 0.77 eV compared to experimental bulk values. Extrapolated bandwidths agree reasonably well with bandwidths from band structure calculations.
      Keywords
      Approximation theory
      Chemical bonds
      Copolymers
      Crystal structure
      Electron energy levels
      Energy gap
      Ionization
      Organic polymers
      Polyacetylenes
      Probability density function
      Band gap
      Electron affinities
      Ionization potentials
      Polypyrrole
      Polythiophene
      Band structure
      Permalink
      http://hdl.handle.net/11693/25465
      Published Version (Please cite this version)
      http://doi.org/10.1021/jp971652l
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      • Department of Chemistry 707
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