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
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Date
2018
Journal Title
Journal ISSN
Volume Title
Publisher
East African Nature and Science Organization
Abstract
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 (TDDFT). 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
Description
Full text article. Also available at http://dx.doi.org/10.21474/IJAR01/7010
Keywords
Azo disperse dyes, Time dependent density functional theory, TDDFT, Renewable energy, Ground states, Electron coupling constants, Harvesting efficiencies
Citation
Onoka, I., Surendra, N. B., & Makangara, J. J. (2018). 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. International Journal of Advanced Research,6 (5),83-91.