10 (quinolin-6-yl)-10H-phenoxazine Donor Based Organic Sensitizers for Dye Sensitized Solar Cells (DSSC ) Application - A Theoretical Approach

The six 10-(quinolin-6-yl)-1011-phenoxazine based novel organic sensitizers (PZQ-1 to PZQ-6) with different pi-spacers configurations were designed for DSSC application. The geometry, electronic structure and absorption spectra of newly designed dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD,-DFT) with the Becke three-Parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-311G (d, p) basis set was employed. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy level of these dyes could ensure the positive effect on the process of electron injection. The simulated absorption spectrum of designed sensitizer matches with solar spectrum. The calculated quantum mechanical results show that, the PZQ-6 sensitizer is more efficient sensitizer compared to other sensitizers for DSSC application.