Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications - a theoretical approach

A series of perylene-based novel metal-free organic dye sensitizers are designed and optimized for dye-sensitized solar cell (DSSC) applications. The electronic and optical properties are analyzed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approach. For perylene-based donors, the effects of additional donor units and different pi-spacer positions were investigated. Cyanovinyl and thiophene are used as pi-spacers, dimethylamine (DM) and N-N-dimethylaniline (DMA) are used as additional donors, and cyanoacrylic acid is used as mono acceptor unit for the designed sensitizers. Natural bonding orbitals (NBOs), frontier molecular orbitals (FMO), UV-Vis, and nonlinear orbital analysis were predicted to find the net electron transfer, energy gap, absorption spectra, and electronic charge distribution for perylene-based dye sensitizers, respectively. The electron injection and electron regeneration properties were also analyzed for perylene-based sensitizers.