Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis

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dc.contributor.authorHasan, Duha M.
dc.contributor.authorMallah, Shaimaa H.
dc.contributor.authorWaheeb, Azal S.
dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorHassan, Abrar U.
dc.contributor.authorKyhoiesh, Hussein A. K.
dc.contributor.authorElnaggar, Ashraf Y.
dc.contributor.authorAzab, Islam H. El
dc.contributor.authorMahmoud, Mohamed H. H.
dc.date.accessioned2025-08-01T10:04:55Z
dc.date.available2025-08-01T10:04:55Z
dc.date.issued2025
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programı
dc.descriptionFunding agency : Taif University Grant number : TU-DSPP- 2024 - 76
dc.description.abstractThe study reports a molecular descriptive based design for carbon quantum dots (CQDT) to their photovoltaic (PV) performance. Taking C30H14 as an example, its new molecular systems as CQDT1-CQDT5 are optimized by Density Functional Theory (DFT). Their molecular descriptors are calculated with the help of a Python programming language package RDKit tool. Their Frontier Molecular Orbitals (FMOs) show a charge switching behavior, and UV–Vis analysis shows a redshift of their maximum absorption (λmax) values. Among their RDKit descriptors, their Bertz Complexity Topology (BertzCT) and molecular connectivity indices (χov) emerge as important for determining their Jsc. Pmax shows positive relation correlation. Further efficiency is analyzed through additional PV parameters while their electronic excitations are visualized using Multiwfn-based Transition Density Matrix (TDM) and electron–hole overlap analysis. This synergy of theoretical and molecular descriptor-related approaches could pave the way for the rational design of high-efficiency CQDTs as PV devices.
dc.identifier.citationHasan, D. M., Mallah, S. H., Waheeb, A. S., Güleryüz, C., Hassan, A. U., Kyhoiesh, H. A., ... & Mahmoud, M. H. (2025). Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis. Structural Chemistry, 1-17. 10.1007/s11224-025-02505-7
dc.identifier.doi10.1007/s11224-025-02505-7
dc.identifier.issn1040-0400
dc.identifier.scopus2-s2.0-105004350109
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/20.500.12939/5814
dc.identifier.wosWOS:001481348200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakScopus
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofStructural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectOptoelectronic materials
dc.subjectPCE
dc.subjectQuantum dots
dc.subjectRDKit
dc.titleChemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis
dc.typeArticle

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