Get access

Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs)

Authors

  • Thanisorn Yakhanthip,

    1. Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand
    Search for more papers by this author
  • Siriporn Jungsuttiwong,

    Corresponding author
    1. Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Alternative Energy, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
    • Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Alternative Energy, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
    Search for more papers by this author
  • Supawadee Namuangruk,

    1. National Nanotechnology Center, National Science and Technology Development Agency, Klong Luang, Pathumthani 12120, Thailand
    Search for more papers by this author
  • Nawee Kungwan,

    1. Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand
    Search for more papers by this author
  • Vinich Promarak,

    1. Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Alternative Energy, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
    Search for more papers by this author
  • Taweesak Sudyoadsuk,

    1. Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Alternative Energy, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
    Search for more papers by this author
  • Palita Kochpradist

    1. Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Alternative Energy, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
    Search for more papers by this author

Abstract

The ground state structure and frontier molecular orbital of newly synthesized carbazole-fluorene based D-π-A organic dyes, CFP1A, CFP2A, CFP1CA, and CFP2CA, were theoretically investigated using density functional theory (DFT) at B3LYP/6-31G(d,p) level. These dye molecules have been constructed based on carbazole-fluorene as the electron-donating moiety while introducing benzene units as π-spacer connected to different anchor groups, such as acrylic acid and cyanoacrylic acid, as acceptors. The electronic vertical excitation energies and absorption wavelength were carried out using time-dependent DFT (TD-DFT). Furthermore, the adsorptions of phenylacrylic acid and phenylcyanoacrylic acid on the TiO2 anatase (101) surface were carried out by means of quantum-chemical periodic calculations employing periodic PBE functional with DNP basis set. The results promise that anchor dyes with strong withdrawing CN group have easier injected electron to the conduction band of semiconductor implying that CFP1CA and CFP2CA show better performance among four dyes. Additionally, the intramolecular charge transfers (ICT) from electron donor group to anchoring group of CFP1CA and CFP2CA have shown better performance. The calculated results provide the efficiency trend of our new dyes as CFP1CA ≈ CFP2CA > CFP1A ≈ CFP2A which are excellently agree with experimental observation. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

Get access to the full text of this article

Ancillary