Faeq A. AL-Temimei1, Azhar S. Alaboodi1
1University of Kufa-College of Sciences- Department of Physics, Iraq
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.
Keywords: Molecular, π-conjugated, DFT, Corrosion inhibitory parameters.