Pyropheophorbide-a derivatives as a dye compound for Dye-Sensitized Solar Cell (DSSC): Theoretical investigation

A pyropheophorbide-a (PPhe-a) derivatives were theoretically investigated using DFT/TD-DFT theory for DSSC application. Investigating the PPhe-a derivatives structure-properties relationships to understand prospects as a dye on DSSC. The geometry optimization using NWChem with 6-31G* basis set. The optimum HOMO-LUMO energy was calculated to be -4,855 eV for HOMO energy and -2,566 eV for LUMO energy (3PPhe-a). The optimum coupling constant was calculated to be 0,465 (4PPhe-a). The optimum ΔG_inject was calculated to be -2,364 (3PPhe-a). The optimum LHE was calculated to be 0,577 (1PPhe-a). The UV-Vis absorption parameters and electron density parameters show the similarity of characters. The results showed that PPhe-a derivatives can be used as a dye on DSSC. The 3PPhe-a shows the optimum ability as a dye on DSSC. (paper)