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  • Chem Sci Trans., 2016, 5(4),  pp 1107-1113  

    DOI:10.7598/cst2016.1296

    Research Article

    Theoretical Investigations of 1,5-Diaminoanthra-quinone Organic Dye Sensitizer for Dye Sensitizer Solar Cell

  • D. SAKTHI, M. PRAKASAM, A. PRAKASAM, S. SIVAKUMAR and P. M. ANBARASAN*
  • Department of Physics, Periyar University, Salem-636 011, India
    Centre for Nanoscience and Nanotechnology, Periyar University, Salem - 636 011, India
    Department of Physics, Thiruvalluvar Government Arts College, Rasipuram, Namakkal- 637 401, India
    Department of Chemistry, E.R.K. Arts College, Dharmapuri-636 905, India
  • Abstract

    Based on theoretical calculations, we have studied quinine based dye for the application of Dye Sensitized Solar Cells (DSSCs). The effects of the electron donor-deficient units on the spectra and electrochemical properties have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) approaches. Further, the semiconductor TiO2 is used as a model to evaluate the photo conversion efficiency of the chosen dye architecture. Results show that amino group acts as a donor and quinine group acts as an electron acceptor. Here, the group combination gives rise to large difference in dipole moment at excited state dipole moment than the ground state. This kind of quinine based metal free organic dye sensitizer is a promising sensitizer for practical DSSCs applications

    Keywords

    Dye sensitizer, Density functional theory, Electronic structure, Electronic absorption spectra

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