Conceptual Density Functional Theory [DFT] study of some organic dyes for their use as sensitizers in molecular photovoltaics

Abstract

Solar energy can be converted to electricity by photovoltaic and photo electrochemical cells, Dye-sensitized solar cell [DSSC] has been considered as a promising next generation solar cells. In this work, we used theoretical methods to studies the properties of some metal free organic dayes our aim was to make a correlation between some new Density Functional theory derived indexes and the efficiency of the organic dyes used as sensitizers in solar cells. The Density Functional Theory (DFT) calculations were done using the B3lyp hybrid functional level of theory and the 6–31G(d,p) basis set. This level of calculation was used to find the optimized molecular structure, the molecular orbitals energies, and the global properties, derived from Conceptual DFT our results show a good correlation between the DFT derived indices and the experimental efficiencies.