Enhanced photovoltaic performance by synergism of light-cultivation and electronic localization for highly efficient dye-sensitized solar cells

Two ruthenium sensitizers, [Ru(dcbpy)(opip)(NCS)2] (JF-1, dcbpy = 4,4′-dicarboxylic acid-2,2′-bipyridine, opip = 2-(4-octylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline) and [Ru(dcbpy)(otip)(NCS)2] (JF-2, otip = 2-(5-octylthiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline), with unusually high power-conversion efficiency in comparison with other ruthenium complexes containing 1,10-phenanthroline-based ligands were designed. The power-conversion efficiency of JF-2 is 20% higher than that of JF-1, due to the modification of the ancillary ligand with a thiophene moiety. The origins of this device performance diversity are illustrated by photophysical properties, electrochemical data and density functional theory (DFT) studies. The greater device performance of JF-2 compared to JF-1 was caused from the broader MLCT distribution, the appropriate localization of the frontier orbitals and the stronger driving force of the charge injection and regeneration.