Computational Studies of Pyridyl Imidazole Copper Complexes as Redox Mediator Electrolytes for Dye Sensitized Solar-Cell (DSSC) Application

The determination of redox potential (E°) was performed by computational study with correlation- function of B3LYP, for (Cu-L1), (Cu-L2), (Cu-L3) and (Cu-L4) were performed with the help of density functional theory (DFT). The basis set of def2-SVP def2/J D3BJ was used for geometry optimization and frequency calculation. The results showed that the calculation of redox potential of Cu-Ligand complexes were around E° of 0.82 to 0.970 V (vs NHE) and the calculated VOC values for the designed Cu-Ligand complexes range from 1.32 to 1.47 vs NHE (V). Increasing VOC can leads to higher JSC values, the largest VOC values were occupied by Cu-L1 which had the highest reduction potential (0.970 V vs. NHE). The complexes are promising to be used as a redox couple on DSSC’s application due to Voc and Regeneration value consideration.