A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorSerinçay, Nazmiye
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-10-12T11:21:41Z
dc.date.available2022-10-12T11:21:41Z
dc.date.issued2022en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe basic properties of graphene surfaces doped with Ga, Ge, P, Si, and Al were investigated using DFT (density functional theory). The structural, electrical, chemical and optical properties obtained by doping three elements onto the graphene structures modeled as a single layer were obtained in quantum chemical calculations with the WB97XD/6-31G(d,p) method. The HOMO-LUMO gap value, which expresses its chemical hardness, has decreased in the graphene structures doped with Ga-Ga-Ga, Ge-Ge-Ge, P-P-P, Si-Si-Si, and Al-Al-Al. Increased rigidity in doped graphene structures, increased movement of the system towards a more stable configuration, higher stability of the electronic structure, high chemical reactivity, high chemical potential, low electronegativity value, and high electrical conductivity. Increasing properties of element-doped graphene structures have predicted the structure's use in electronic devices such as transistors, energy storage devices, conductors, and sensors.en_US
dc.identifier.doi10.1134/S0036024422140205en_US
dc.identifier.endpage86en_US
dc.identifier.issn1531-863X
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage77en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2085
dc.identifier.volume96en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherMAIK NAUKAen_US
dc.relation.ispartofRUSSIAN JOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjecttriple doped grapheneen_US
dc.subjectelement dopingen_US
dc.subjectdensity functional theoryen_US
dc.subjectDFTen_US
dc.titleA Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Alen_US
dc.typeArticleen_US

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