1 Ocak 2015 Dergi makalesi Açık Erişim

Erbay, Tugce Gulsen; Aviyente, Viktorya; Salman, Seyhan

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/80047</identifier>
  <creators>
    <creator>
      <creatorName>Erbay, Tugce Gulsen</creatorName>
      <givenName>Tugce Gulsen</givenName>
      <familyName>Erbay</familyName>
      <affiliation>Bogazici Univ, Fac Arts &amp; Sci, Dept Chem, TR-34342 Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Aviyente, Viktorya</creatorName>
      <givenName>Viktorya</givenName>
      <familyName>Aviyente</familyName>
      <affiliation>Bogazici Univ, Fac Arts &amp; Sci, Dept Chem, TR-34342 Istanbul, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Salman, Seyhan</creatorName>
      <givenName>Seyhan</givenName>
      <familyName>Salman</familyName>
      <affiliation>Istanbul Bilgi Univ, Fac Engn &amp; Nat Sci, Dept Genet &amp; Bioengn, TR-34060 Istanbul, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>How Substitution Tunes The Electronic And Transport Properties Of Oligothiophenes, Oligoselenophenes And Oligotellurophenes</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2015</publicationYear>
  <dates>
    <date dateType="Issued">2015-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/80047</alternateIdentifier>
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  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.synthmet.2015.09.020</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">The geometrical, electronic and charge-transport properties of a series of unsubstituted and dicyanovinyl (DCV)-substituted oligothiophenes (nT), oligoselenophenes (nS) and oligotellurophenes (nTe) where n = 3-5 are investigated by means of Density Functional Theory (DFT) and Time-Dependent DFT calculations. The intramolecular reorganization energy is found to decrease upon dicyanovinyl substitution, with a larger decrease for holes than electrons. The ground state HOMO and LUMO energies along with the Time-Dependent DFT calculations show smaller HOMO-LUMO gaps for the DCV-substituted oligomers. Calculations of the intermolecular charge transfer integrals in the crystals have been performed to understand the role of substitution on the charge-transport rate. DCV-substitution changes the packing motifs in the crystal and results in larger transfer integrals for holes along the pi-stacldng direction, calculated as -63 and -88 meV for DCV4T and DCV4S respectively. These results suggest that DCV-substituted oligomers studied here are more promising charge transporting materials than their unsubstituted analogues. (C) 2015 Elsevier B.V. All rights reserved.</description>
  </descriptions>
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