Computational investigations of a novel photoactive material for potential application in dye sensitized solar cells

In the present work, semiempirical computational methods were employed to investigate the properties of a complex formed by co-adsorption of protoporphyrin IX zinc (II) and 4-(dicaynomethylene)-6-(P-methylstyryl)-4H-pyrane to elucidate its potential as sensitizer in dye sensitized solar cells. At first, PPZ-TiO2 adsorption complex was formed via -COO- anchoring groups to determine its adsorption energy, electronic absorption spectrum. Then it was compared with the reported literature. Afterwards 4-(dicaynomethylene)-6-(P-methylstyryl)-4H-Pyrane was co-adsorbed onto TiO2 along with protoporphyrin IX zinc (II) and computational calculations were done to obtain total energy, energies of HOMO/LUMO and theoretical electronic absorption spectrum of the compound. The results showed that the new complex has the potential to be used as an efficient light absorbing antenna in dye sensitized solar cells with an adsorption energy of -31714.5 kcal/mol and can provide a material with broad absorption range up to 615 nm. In addition, the HOMO/LUMO energy levels of two dyes adsorbed on TiO2, were found optimal for the flow of electrons in a cascade manner to the inorganic core materials.