Document Type: Research Paper
In this paper theoretical study by using DFT method on three conjugated compound based on 2-styryl-5-phenylazo-pyrrole is reported. These dyes contain one carboxy, two carboxy and one sulfonic acid anchoring groups, the aim is to investigate their effects on the electronic structure. The theoretical knowledge of the HOMO and LUMO energy levels of the components is cannot be ignored in investigating suitable materials for organic solar cells so the HOMO, LUMO and gap energies of the studied compound have been calculated and reported. These properties suggest these materials as good candidates for organic solar cells.