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      Does the donor-acceptor concept work for designing synthetic metals? 1. theoretical investigation of poly(3-cyano-3′-hydroxybithiophene)

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      Author(s)
      Salzner, U.
      Date
      2002
      Source Title
      Journal of Physical Chemistry B
      Print ISSN
      1089-5647
      Publisher
      American Chemical Society
      Volume
      106
      Issue
      36
      Pages
      9214 - 9220
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Homo- and copolymers of hydroxythiophene and cyanothiophene have been investigated by employing density functional theory with the aim of determining the effect of donor-acceptor substitution on the electronic structure. The band gap of the copolymer is 0.11 eV smaller than that of polythiophene. Bandwidths of valence and conduction bands are reduced by 0.22 and 0.36 eV compared to polybithiophene. Conductivity after p- and n-doping could therefore be less than that of polythiophene. All properties of the copolymer are averages between those of the homopolymers. The charge separation between hydroxy- and cyano-substituted rings is 0.12 e in the neutral state and 0.13 e and the dication. The ionization potential and electron affinity of poly(hydroxythiophene) are 1.78 and 1.63 eV smaller than those of poly(cyanothiophene). According to the donor-acceptor concept, a decrease in band gap and an increase in bandwidths compared to the homopolymers should have resulted: We rationalize the absence of band broadening with reduced interaction between fragments with very different energies in agreement with perturbation theory.
      Keywords
      Polythiophenes
      Carrier concentration
      Electron energy levels
      Electronic structure
      Perturbation techniques
      Photoluminescence
      Probability density function
      Polymers
      Permalink
      http://hdl.handle.net/11693/24648
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/jp020141i
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