THEORETICAL STUDIES OF ELECTRONIC AND OPTICAL PROPERTIES FOR SOME NEW AZO DISPERSE DYES FOR DYE-SENSITIZED SOLAR CELLS BY USING TD AND TD DFT METHOD

The ground states geometries, absorption wavelengths, oscillation strengths of new azo disperse dyes such as 3-aminopyrazoleazo -4-thiol-2,3,5-thiadiazole (D1),3-amino-4-methylpyrazoleazo-4-thiol-2,3, 5-thiadiazol (D2),2, 4-dihydroxybenzeneazo-4-thiol 1-2, 3,5-thiadiazole (D3),4-amino-3-benzonitrileazo-4-thiol-2,3,5-thiadiazole (D4), 2-hydroxylnaphtholazo-4-thiol-2,3,5-thiadiazole (D5) and 2-amino-5-ethylcarbazoleazo-4-thiol-2,3,5-Thiadiazole (D6) have been optimized by using density functional theory (DFT) at B3LYP level of theory with 6-31G(d) basis set. The excitation energies have been computed by using time dependent density functional theory (TD-DFT). The study of structural, electronic and optical properties for these dyes could help to design more efficient functional photovoltaic organic materials. The electron injection (ΔGinject), electron coupling constants (|VRP|) and light harvesting efficiencies (LHE) of studied dyes and have been discussed with esteem to DSSCs. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.