Study of the Effect of Substitution on Phtalocyanine Based Compounds for Photovoltaic Application

Abstract

The research inorganic solar cell has been developed especially in the last decade and has attracted scientific and economic interest triggered by a rapid increase in power conversion efficiencies. In this work, computational study on the geometries and electronic properties of structures composed of phthalocyanine and zinc phthalocyanine which are substituted by different group PcR and PcZn-R. We presented a theoretical study by using DFT method at B3LYP level with 6-31G (d) basis set. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells, so, the HOMO, LUMO, Gap energy and the photovoltaic properties of the studied compounds have been calculated. These properties suggest these materials as a good candidate for organic solar cells.