Density functional theory study of indigo and its derivatives as photosensitizers for dye-sensitized solar cells

Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, were performed using the Gaussian 09 software package. Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3-parameter-Lee–Yang–Parr (B3LYP) functional, where the 6-31G(d,p) basis set was employed. All this for study they properties for be used with metal oxides in dye-sensitized solar cells (DSSC). Each of the molecules was theoretically analyzed. According to this results all dyes can work for DSSC with TiO2, while no one can work with ZnO, and just Indigo can work with (ZnO)12.