1 Ocak 2015 Dergi makalesi Açık Erişim

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

Citation Style Language JSON

{
  "DOI": "10.1016/j.synthmet.2015.09.020", 
  "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.", 
  "author": [
    {
      "family": "Erbay", 
      "given": " Tugce Gulsen"
    }, 
    {
      "family": "Aviyente", 
      "given": " Viktorya"
    }, 
    {
      "family": "Salman", 
      "given": " Seyhan"
    }
  ], 
  "container_title": "SYNTHETIC METALS", 
  "id": "80047", 
  "issued": {
    "date-parts": [
      [
        2015, 
        1, 
        1
      ]
    ]
  }, 
  "page": "236-244", 
  "title": "How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes", 
  "type": "article-journal", 
  "volume": "210"
}