A comparative theoretical study on the structural, electronic and optical properties ofpalladium(II) dithiolene complexes

The goal of this investigation is to analyze the geometrical, electronic, and photophysical propertiesof [Pd(dmio)(dithiolate)]۲- derivatives for their use in dye-sensitized solar cells (DSSCs), by employing densityfunctional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Thus, our resultsmay give a useful guidance for the molecular design of the metal complex sensitizers used in DSSCs.

کلیدواژه ها:

Theoretical study ، Palladium ، Dithiolene complex ، DSSC