Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol

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dc.authorid0000-0002-2404-8995en_US
dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorGeçim, Gözde
dc.contributor.authorÖzekmekçi, Mehtap
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:25Z
dc.date.available2021-03-20T20:09:25Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.descriptionFELLAH, Mehmet Ferdi/0000-0001-6314-3365; Gecim, Gozde/0000-0002-2404-8995en_US
dc.description.abstractDensity functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas sensor. The hybrid B3LYP method with 6-31G (d,p) and LANL2DZ basis sets were used in this study. The charge distributions of structures show that both Ga-doped and Ge-doped graphene structures are sensitive to methanol molecule. The HOMO-LUMO gap of the Ga-doped and Ge-doped graphene structures decreased when methanol adsorbed on these structures. This result indicates that electrical conductivity of both structures have increased. Hence, Ga-doped and Ge-doped graphene structures could be utilized as a gas sensing material in order to detect methanol. Furthermore, the higher electrical conductivity and the smaller recovery time of Ge-doped graphene than those of Ga-doped graphene make it more sensitive and useful in terms of methanol sensing.en_US
dc.identifier.doi10.1016/j.comptc.2020.112828en_US
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttp://doi.org/10.1016/j.comptc.2020.112828
dc.identifier.urihttps://hdl.handle.net/20.500.12885/408
dc.identifier.volume1180en_US
dc.identifier.wosWOS:000530107900009en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGeçim, Gözde
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational And Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectGrapheneen_US
dc.subjectMethanolen_US
dc.subjectSensoren_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.titleGa and Ge-doped graphene structures: A DFT study of sensor applications for methanolen_US
dc.typeArticleen_US

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