Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis

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dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorHasan, Duha M.
dc.contributor.authorAwad, Masar A.
dc.contributor.authorWaheeb, Azal S.
dc.contributor.authorHassan, Abarar U.
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorKyhoiesh, Hussein A. K.
dc.contributor.authorAlotaibi, Mohammed T.
dc.date.accessioned2024-11-04T08:19:57Z
dc.date.available2024-11-04T08:19:57Z
dc.date.issued2024en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractIn this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular modeling, seven new structures are designed with pi spacer to extend electron donor moieties. Teheir Frontier Molecular Orbital (FMO) analysis demonstartes their charges with a similar pattern of distributions over their Highest Occupied and Lowed Unocuupied Molecular Orbitals (HOMO/lUMO). This analysls also show their energy gaps (Egaps) to range around 2.97-3.02 eV. Their maximum absorption wavelength (λmax) demosntartes 486-490 nm range to indicate their tendency of absorbing light efficiently. Their Transition Density Matrix (TDM) analysis also reveals their facile electronic transitions without a significant charges over spacers. From calculating their photovoltaic paramters, their Light Harvesting Efficiency (LHE) reaches to 72.4-95.5 %. Also their Open Circuit Voltage (Voc) varies across 1.16-1.34 V. It is found that dyes actively adsorb onto TiO2 clusters to demonstrate their promise for tuning their Conduction Band (CB). This research is an effort for to evaluate the structural correlations to the develop photovoltaic materials through molecular-level design and optimization.en_US
dc.identifier.citationGüleryüz, C., Hasan, D. M., Awad, M. A., Waheeb, A. S., Hassan, A. U., Mohyuddin, A., Kyhoiesh, H. A., Alotaibi, M. T. (2024). Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis. Journal of molecular graphics & modelling, 134. 10.1016/j.jmgm.2024.108894en_US
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.scopus2-s2.0-85207563778
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://hdl.handle.net/20.500.12939/4957
dc.identifier.volume134en_US
dc.identifier.wosWOS:001349876400001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofJournal of Molecular Graphics & Modelling
dc.relation.isversionof10.1016/j.jmgm.2024.108894en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectConduction banden_US
dc.subjectDFTen_US
dc.subjectMolecular engineeringen_US
dc.subjectPhotovoltaicen_US
dc.subjectTyrian purpleen_US
dc.titleMolecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis
dc.typeArticle

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