Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol
dc.authorid | 0000-0002-2404-8995 | en_US |
dc.authorid | 0000-0001-6314-3365 | en_US |
dc.contributor.author | Geçim, Gözde | |
dc.contributor.author | Özekmekçi, Mehtap | |
dc.contributor.author | Fellah, Mehmet Ferdi | |
dc.date.accessioned | 2021-03-20T20:09:25Z | |
dc.date.available | 2021-03-20T20:09:25Z | |
dc.date.issued | 2020 | |
dc.department | BTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümü | en_US |
dc.description | FELLAH, Mehmet Ferdi/0000-0001-6314-3365; Gecim, Gozde/0000-0002-2404-8995 | en_US |
dc.description.abstract | Density 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.doi | 10.1016/j.comptc.2020.112828 | en_US |
dc.identifier.issn | 2210-271X | |
dc.identifier.issn | 1872-7999 | |
dc.identifier.scopusquality | Q3 | en_US |
dc.identifier.uri | http://doi.org/10.1016/j.comptc.2020.112828 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12885/408 | |
dc.identifier.volume | 1180 | en_US |
dc.identifier.wos | WOS:000530107900009 | en_US |
dc.identifier.wosquality | Q4 | en_US |
dc.indekslendigikaynak | Web of Science | en_US |
dc.indekslendigikaynak | Scopus | en_US |
dc.institutionauthor | Geçim, Gözde | |
dc.language.iso | en | en_US |
dc.publisher | Elsevier | en_US |
dc.relation.ispartof | Computational And Theoretical Chemistry | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Graphene | en_US |
dc.subject | Methanol | en_US |
dc.subject | Sensor | en_US |
dc.subject | Adsorption | en_US |
dc.subject | DFT | en_US |
dc.title | Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol | en_US |
dc.type | Article | en_US |