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

Simple item page
dc.contributor.authorOnoka, Isaac
dc.contributor.authorBabu, Numbury Surendra
dc.contributor.authorMakangara, John J.
dc.date.accessioned2023-05-23T13:30:26Z
dc.date.available2023-05-23T13:30:26Z
dc.date.issued2018
dc.descriptionFull text article. Also available at http://dx.doi.org/10.21474/IJAR01/7010en_US
dc.description.abstractThe 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 cellsen_US
dc.identifier.citationOnoka, 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.en_US
dc.identifier.otherDOI:http://dx.doi.org/10.21474/IJAR01/7010
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3872
dc.language.isoenen_US
dc.publisherEast African Nature and Science Organizationen_US
dc.subjectAzo disperse dyesen_US
dc.subjectTime dependent density functional theoryen_US
dc.subjectTDDFTen_US
dc.subjectRenewable energyen_US
dc.subjectGround statesen_US
dc.subjectElectron coupling constantsen_US
dc.subjectHarvesting efficienciesen_US
dc.titleTheoretical studies of electronic and optical properties for some new azo disperse dyes for dye-sensitized solar cells by using TD and TD DFT methoden_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Isaac Onoka - Theoritical studies of electronic.pdf
Size:
434.42 KB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles