Up to date the well renowned N719, N3 or C101 Ru(II) complexes are the most efficient ( more than 11%) Dye Sensitized Solar Cells (DSSC) photosensitizers. The aim of this work is to find new complexes with higher light-harvesting ability in tandem with the iodine redox system. For this purpose the First Principles approach is a valuable tool to assess the structure and the absorption spectrum of the newly synthesized, or of just to-be-synthesized newly designed Ru complexes, that show larger spectral absorption window and optimized position for the frontier orbitals.
Our DFT approach proves to be very useful in analyzing the electronic structure of well-known complexes and the gathered knowledge is exploited to design new dyes awaiting to be proven experimentally to have a higher efficiency.
