1 Ocak 2015 Dergi makalesi Açık Erişim

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

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  "@id": 80047, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "Bogazici Univ, Fac Arts & Sci, Dept Chem, TR-34342 Istanbul, Turkey", 
      "name": "Erbay, Tugce Gulsen"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bogazici Univ, Fac Arts & Sci, Dept Chem, TR-34342 Istanbul, Turkey", 
      "name": "Aviyente, Viktorya"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Istanbul Bilgi Univ, Fac Engn & Nat Sci, Dept Genet & Bioengn, TR-34060 Istanbul, Turkey", 
      "name": "Salman, Seyhan"
    }
  ], 
  "datePublished": "2015-01-01", 
  "description": "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.", 
  "headline": "How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes", 
  "identifier": 80047, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
  "license": "http://www.opendefinition.org/licenses/cc-by", 
  "name": "How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes", 
  "url": "https://aperta.ulakbim.gov.tr/record/80047"
}