Based on quantum chemical calculations, we studied Anthracene ‐based dye for the Dye Sensitized Solar Cells (DSSCs) application. The D-π-A moieties of the designed organic dye molecule were optimized and absorption 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 Anthracene act as a donor and cyanoacrylic acid as an electron acceptor group acts as an excellent group respectively, in the combination give rise to larger difference in excited state dipole moment than the ground state. This kind of Anthracene based metal free organic dye sensitizer is a promising sensitizer for practical DSSCs applications.
