Effects of chelate ligands containing NN, PN, and PP on the performance of half-sandwich ruthenium metal complexes as sensitizers in dye sensitized solar cells (DSSCs): Quantum chemical investigation

In this study, the structural and electronic properties of ruthenium dye derivatives of the type half sandwiches complexes presented to be utilized in dye-sensitized solar cells (DSSCs) as sensitizers were examined employing Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) techniques. To design new ligands that raise dye performances in dye sensitized solar cells, O and N atoms in the donor ligand moiety were changed to S and P atoms respectively, in our substitution. Six dye derivatives Ru1(NO), Ru1(NS), Ru1(PS), Ru2(NO), Ru2(NS) and Ru2(PS) were theoretically built. Apart from the effect of ligand donor bonding modes on electronic properties, the impact of the lone pair of heteroatom N has also been investigated. The proposed dyes' absorption maxima have been studied. The substitution of (NO) bonding modes with (NS) or (PS) ones has a considerable impact on the electronic properties. Going from (NO) to (NS) or (PS), the intense ab-sorption is shown in the absorption spectra of the suggested dyes. According to the photovoltaic characteristics of open circuit photovoltage (Voc), light harvesting efficiency (LHE), electron injection driving force (Ginj) and regeneration's free energy (Greg) the complexes Ru1(NS), Ru1(PS), and Ru2(PS) are showing promise in order to create novel dyes for solar cells.

Automated summary

This study investigates the structural and electronic properties of ruthenium dye derivatives for use in dye-sensitized solar cells (DSSCs) as sensitizers. By changing the O and N atoms in the donor ligand moiety to S and P atoms respectively, new ligands were designed to improve the performance of dyes in DSSCs. Theoretical models of six dye derivatives were created, and their electronic properties and absorption spectra were analyzed. The results suggest that the substitution of (NO) bonding modes with (NS) or (PS) has a significant impact on the electronic properties, and Ru1(NS), Ru1(PS), and Ru2(PS) show promise as novel dyes for solar cells based on their photovoltaic characteristics.