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      Does the donor-acceptor concept work for designing synthetic metals? 2. theoretical investigation of copolymers of 4-(dicyanomethylene)-4H-cyclopenta[2, 1-b: 3, 4-b′]dithiophene and 3, 4-(ethylenedioxy)thiophene

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      Author(s)
      Salzner, U.
      Köse, M. E.
      Date
      2002
      Source Title
      Journal of Physical Chemistry B
      Print ISSN
      1089-5647
      Publisher
      American Chemical Society
      Volume
      106
      Issue
      36
      Pages
      9221 - 9226
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Density functional theory (DFT) calculations were performed on oligomers of 3,4-(ethylenedioxy)thiophene (EDOT), 4-(dicyanomethylene)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene (CDM), and co-oligomers (CDM/ EDOT). Oligomer data were extrapolated to polymer values. Theoretical band gaps reproduce λmax from UV spectroscopy for PEDOT and are about 1 eV larger than electrochemical band gaps. λmax of PCDM/EDOT is predicted to be 0.42 eV smaller than that of PEDOT and 0.15 eV smaller than that of PCDM. PCDM/EDOT has a wide valence and an extremely narrow conduction "band". It is probably better not to refer to these localized states as a band at all. This rationalizes the mobility ratio of 500 between p-type and n-type charge carriers and the low n-type conductivity of PCDM/EDOT. The lack of dispersion of the conduction band is due to the very different EAs of EDOT and CDM.
      Keywords
      Band gaps
      Carrier concentration
      Copolymers
      Electrochemistry
      Electron energy levels
      Oligomers
      Probability density function
      Quantum theory
      Synthetic metals
      Permalink
      http://hdl.handle.net/11693/24646
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/jp020142a
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