Effect of the linkage position in ruthenium dyes on the photoelectrochemical performance

Abstract EN

A series of newly designed Ru-dyes constructed with [Ru (bpy) (bpp)Cl] + (bpp = 2,6-bis (N-pyrazolyl) pyridine, bpy = bipyridine) as template were evaluated by studying the frontier molecular orbital energy, charge distribution, absorption spectrum, light harvesting efficiency, as well as photogenerated current density by using (time-dependent) density functional theory.

The calculation results reveal that the light harvesting efficiency and current density are enhanced with only one linkage group attached onto the 4 site of pyridine ligand.

Mounting the linkage groups to 3 or 30 position on pyridine ligand introduces super strong UV absorption.