Doped graphene quantum dots UV-vis absorption spectrum: a high-throughput TDDFT study

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dc.contributor.authorÖzönder, Şener
dc.contributor.authorÜnlü, Caner
dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorTrabzon, Levent
dc.date.accessioned2023-02-06T10:13:13Z
dc.date.available2023-02-06T10:13:13Z
dc.date.issued2023en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractWe report on time-dependent density functional theory calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths of 1, 1.5, and 2 nm. We investigate the systematics and trends in the UV-vis absorption spectra of these GQDs, which are doped with elements B, N, O, S, and P at dopant percentages of 1.5%, 3%, 5%, and 7%. The results show how the peaks in the UV and visible parts of the spectrum as well as the total absorption evolve in the chemical parameter space along the coordinates of size, dopant type, and dopant percentage. The absorption spectra calculated here can be used to obtain particular GQD mixture proportions that would yield a desired absorption profile such as flat absorption across the whole visible spectrum or one that is locally peaked around a chosen wavelength.en_US
dc.identifier.citationÖzönder, S., Ünlü, C., Güleryüz, C., & Trabzon, L. (2023). Doped Graphene Quantum Dots UV–vis Absorption Spectrum: A High-Throughput TDDFT Study. ACS Omega, 8(2), 2112-2118.en_US
dc.identifier.endpage2118en_US
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85146170493
dc.identifier.scopusqualityQ1
dc.identifier.startpage2112en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12939/3217
dc.identifier.volume8en_US
dc.identifier.wosWOS:000911978400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofACS Omega
dc.relation.isversionof10.1021/acsomega.2c06091en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectUV−vis Absorption Spectrumen_US
dc.subjectTDDFTen_US
dc.titleDoped graphene quantum dots UV-vis absorption spectrum: a high-throughput TDDFT study
dc.typeArticle

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