The effect of anchoring group on the performances of metal-free phthalocyanine and metallophthalocyanine dye/titanium dioxide interface for dye-sensitized solar cells

The effects of an anchoring group, such as 2,5 dimethyl thiophenoxy benzoic acid in the peripheral position and central metal nanoparticles (Ti) on the interaction properties of phthalocyanine derivatives before and after adsorption on TiO2 nanostructure were examined in the gas phase and polar (acetonitrile) solvent. Bonding characteristics, adsorption ability, sensitized mechanisms, frontier molecular orbitals, energy gap, charge transfer, Non-covalent interactions (NCI), projected densities of states (PDOS), and simulated electronic absorption spectra (UV-visible spectra) were investigated using density functional theory (DFT and TD-DFT) calculations to provide the photovoltaic properties of titanium 2,5 dimethyl thiophenoxy benzoic acid phthalocyanine dye/TiO2 interface.The results indicate that titanium 2,5 dimethyl thiophenoxy benzoic acid phthalocyanine/TiO2 interface has the relatively highest electron injection efficiency Delta Ginjection, light harvesting efficiency (LHE) and open-circuit voltage (VOC). The lowest regeneration (Delta Gregeneration) zoic acid phthalocyanine/TiO2 interface suggests that it provides the highest tendency of electron injection and the lowest electron hole recombination in DSSC photovoltaic performance in both solution and gas phases. Furthermore, the polarizability and first hyperpolarizability of the proposed dye molecules illustrated that titanium 2,5 dimethyl thiophenoxy benzoic acid phthalocyanine/TiO2 interface is good candidates for NLO performance and can be considered as a promising performer in DSSC applications.