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Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV-Vis studies.

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dc.contributor.author Makoye, Amosi
dc.contributor.author Pogrebnoi, Alexander
dc.contributor.author Pogrebnaya, Tatiana
dc.date.accessioned 2020-03-02T06:57:51Z
dc.date.available 2020-03-02T06:57:51Z
dc.date.issued 2020-01-01
dc.identifier.other 31586755
dc.identifier.uri https://doi.org/10.1016/j.jmgm.2019.107457
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/582
dc.description This research article published by Elsevier Inc. en_US
dc.description.abstract Structural and optoelectronic properties of lawsone (L), lawsone ether (LE) and bilawsone (BL) were studied theoretically using the DFT and time-dependent DFT methods with hybrid functional B3LYP5 and 6-311G (2d,p) basis set. For the monomer lawsone molecule, isomerization reaction between two rotational isomers was analyzed based on a thermodynamic approach. The electronic spectra of the dyes molecules in a vacuum and solvents (DMSO and CHCl) were computed. The maximum wavelengths were found at 355-408 nm for the LE and 350-448 nm for BL that indicated bands shift to visible range compared to L (340 nm). The UV-Vis spectra of the L and BL were measured experimentally in DMSO solution. For the BL, a broad and intensive band was observed in a visible region at 452 nm that apparently would favour sensitizing ability of the dye. The optoelectronic properties of the LE and BL showed them as more promising candidates for DSSCs applications compared to the individual lawsone dye. en_US
dc.language.iso en en_US
dc.publisher Elsevier Inc. en_US
dc.subject Bilawsone en_US
dc.subject DFT/TD-DFT en_US
dc.subject Dye-sensitized solar cells en_US
dc.subject Lawsone ether en_US
dc.subject Lawsone isomers en_US
dc.subject UV–Vis/vibrational spectra en_US
dc.title Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV-Vis studies. en_US
dc.type Article en_US


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