Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation

Owing to their low cost and improved energy efficiency, the dye-sensitized solar cells (DSSC) share significant priority in the toolbox of solar cell researchers. Herein, nine mononuclear Ru, Rh and Ir half sandwich complexes used in dye sensitized solar cells containing the phenyl hydrazone functionality and N,N chelating sites have been studied. The structural, electronic and optical properties, namely the FMO energy gap (Eg), chemical hardness (eta), softness (S), electronegativity (chi), Natural bond orbital (NBO) charge distribution, open circuit voltage (Voc), molecular electrostatic potential (MEP), light harvesting efficiency (LHE) and driving force of regeneration (& UDelta;Greg), the transition energy and the wavelengths (lambda), were calculated at DFT/B3LYP/SDD/6-31+G(d,p) level of theory. A comparative study of the wavelength lambda computed at B3LYP/SDD/6-31+G(d,p) level with those at CAMB3LYP/SDD/6-31+G(d,p) and WB97XD/SDD/6-31+G(d,p) level of theory in gas phase and acetonitrile has also been performed. The predicted results were in conformity with the experiments.

Automated summary

This study investigates nine mononuclear Ru, Rh, and Ir half sandwich complexes used in dye-sensitized solar cells. The researchers calculated the structural, electronic, and optical properties of these complexes and compared the results with experimental data, finding good agreement.