Electronic and Photoelectrochemical Properties of Designed Cu(I) Complexes Anchoring with Efficient Donor and Acceptor Units as Sensitizer in DSSC Application

Abstract

In this work, we report the photoelectrochemical properties of 5 designed Cu(I) dyes by means of theoretical approach. The optimized geometries, molecular orbitals electron density and their energy level obtained from DFT/M06/LANL2DZ + DZVP method. The parameters relates to photoelectrochemical properties of these dyes were derived from orbital energy. For all complexes, molecular orbital energy levels meet the requirements for use as sensitizer in DSSC. Introducing the selected ligands has great effect to the MO energies as well as other properties. The quinozaline–2,3–dithiolate ( 1 , 2 ) is great as donor unit but their electrophilic indices indicate that they have less strength of being oxidized confirmed by and . So, dyes 1 and 2 are not properly suitable for using as sensitizer in DSSC. Surprisingly, hydroxamate ligand shows great potential acceptor unit for Cu(I) in either bipyridine or terpyridine complexes (dyes 3 –5 ). These dyes present good computed photochemical properties. Thus, the designed dyes 3 –5 studied in this work would be competent to provide promising sensitizers for photovoltaic application. Dye 3 is the most efficient, indicating that increasing chromophoric groups or conjugated bridges does not favor to E H -L , eV OC and LHE regards to 4 and 5 .