xmlui.dri2xhtml.structural.head-subtitle

Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study

Show simple item record

dc.contributor.author Makuraza, Joseph
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-11T07:39:52Z
dc.date.available 2020-03-11T07:39:52Z
dc.date.issued 2015-09-09
dc.identifier.issn 2327-2643
dc.identifier.uri 10.11648/j.ijmsa.20150405.16
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/624
dc.description This research article published by Science Publishing Group, 2015 en_US
dc.description.abstract Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density functional theory. The vibrational and electronic spectra have been computed with 6-311++G(d,p) basis set. It was found that 1,2-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone may satisfy some criteria to become photosensitizer in DSSCs; the absorption bands computed for molecules in vacuum appeared at 396, 348, and 326 nm, respectively. When computed for molecules in solutions using the polarized continuum model, the bands were red-shifted: 446 (1,2-benzoquinone in water), 355 (1,4-naphthoquinone in heptane), and 329 nm (9,10-anthraquinone in heptane). Our results have shown that 1,2-benzoquinone among the others would exhibit better photovoltaic properties in terms of light absorption and energy level alignment. en_US
dc.language.iso en en_US
dc.publisher Science Publishing Group en_US
dc.subject Electronic Spectra en_US
dc.subject Vibrational Spe en_US
dc.subject Geometrical Parameters en_US
dc.subject Dye Sensitized Solar Cell en_US
dc.title Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study en_US
dc.type Article en_US


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search Our NM-AIST IR


Browse NM-AIST IR

My NM-AIST IR Account

Statistics