Theoretical insight into a novel zinc di-corrole dye with excellent photoelectronic properties for solar cells

Abstract

A zinc di-corrole dye (Zn-cor dye), which was constructed by substitution of the Ga of a Ga di-corrole dye (Ga-cor dye) with zinc, has been characterized as having a strong light harvesting ability by density functional theory calculations. The charge is separated significantly in its excited states. It is worth noting that inserting different central metals can adjust the optical and charge-transfer properties of these kind of dyes, which are quite promising for the fabrication of high performance dye-sensitized solar cells. Based on the first-principles calculations, possible mechanisms for direct electron injection from the adsorbed dye to TiO₂ have been discussed with analyses of the the band structure and DOS of the Zn-cor dye–TiO₂ system.