Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach

Abstract

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to investigate the effect of methoxy and anisyl molecules attached to perylene, as well as the different positions of the sensitizers' π-spacers. The optical, spectroscopic, and electrochemical properties of designed sensitizers are investigated in dye-sensitized solar cell (DSSC) applications. Perylene serves as an electron donor and cyanoacrylic acid serves as an acceptor in the sensitizers under investigation. In the six configurations designed, cyanovinyl and thiophene are used as π-spacers. Methoxy and anisyl groups are two more donors that were combined with perylene to study the sensitizers' optoelectronic properties. UV-vis absorption spectra, light-harvesting efficiency (LHE), highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap, electron injection, electron regeneration, and nonlinear optical properties were used to compare optical and electronic properties. The incorporation of additional donors and different positions of spacers reduced the energy gap; red shifted the absorption spectra; and are prone to exhibit better power conversion efficiency (PCE) of the DSSC.