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