Band-gap calculations for squarelene-based polymers

Academic Article


  • The electronic structures and band-gaps, modeled as the energy difference between ground singlet state and excited triplet state, for a series of oligomers of a polymer based on squarelene and fused thiophenes were investigated. AM1 and PM3 semi-empirical, Extended Hückel Theory (ETH), Hartree-Fock (HF) and second-order Möller-Plesset perturbation (MP2) ab initio, numerical atomic orbital basis set density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations are employed. The results indicate that a narrow gap less than 0.5 eV could be reached in a long polymer.
  • Authors

    Published In

  • Synthetic Metals  Journal
  • Digital Object Identifier (doi)

    Author List

  • Duan X; Kawai R; Yeates AT; Dudis DS
  • Start Page

  • 1153
  • End Page

  • 1154
  • Volume

  • 85
  • Issue

  • 1-3