D. Awadh's research while affiliated with Benha University and other places

Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches were applied to explore the effect of central transition metals and the dye/TiO2 interface on dye-sensitized solar cell (DSSC) performance and supply a promising way to estimate and screen possible candidates for DSSC applications. The interaction properties, bonding characteristics, sensitized mechanisms, charge transfer, frontier molecular orbitals, energy gap, partial densities of states (PDOS), non-covalent interactions (NCI), and electronic absorption spectra were examined and analyzed to provide the photovoltaic characteristics of Sc, Cu, and Ti tetrasulfonic acid phthalocyanine sensitizer@TiO2 interface in both gas phase and polar solvent as acetonitrile. The interfacial of TiPc-(SO3H)4 with TiO2, which facilitates the driving force for the electron injection of photosensitizers (ΔGinj), increases the charge separation, open-circuit voltage (Voc), and high light-harvesting efficiency (LHE) values. However, minimize the charge recombination, lifetime of the excited state (τ), regeneration driving force (ΔGreg). Our results reveal that TiPc-(SO3H)4@TiO2 is superior to those of ScPc-(SO3H)4, CuPc-(SO3H)4, TiPc-(SO3H)4 and Pc-(SO3H)4/TiO2, indicating the novel TiPc-(SO3H)4@TiO2 interface could be promising candidates for DSSC photovoltaic devices performance. In addition, the static mean polarizability and first hyperpolarizability of all six dyes elucidated that the TiPc-(SO3H)4@TiO2 interface can be regarded as a potential performer in non-linear optical (NLO) properties. These theoretical identifications may provide novel perspectives and instructions for future experimental researchers to promote the synthesis and application of TiPc-(SO3H)4@TiO2 interfaces to improve the photo-to-current conversion efficiency.

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 efficiencyΔGinjection, light harvesting efficiency (LHE) and open-circuit voltage (VOC). The lowest regeneration (ΔGregeneration) and exciton binding energy (Eb) values of titanium benzoic 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.