الخلاصة

In this paper design five novel materials conjugated compound based on thiadiazolothienopyazine with low band gaps by utilizing density function theory (DFT). Diverse electron terminal groups were presented to check and report their impact on the electronic properties of molecules. The results showed that the geometrical properties of the studied molecules are in good agreement with the experimental value, also they found conjugated molecules are more planar, which illuminates the effect of the π-conjugated system on the structure. The range energy gaps of the studied compounds were 0.616–0.873eV, and the new molecules have highest inhibition efficiency, where well controlled by the different electron side groups branched to the molecular. The calculated properties of the new materials that have been designed are shown to be good applicant for organic solar cells.