Functional Carbon and Silicon Monolayers in Biphenylene Network

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dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridCallioglu, Safak/0000-0002-7491-2497
dc.authoridDemirci, Salih/0000-0002-1272-9603
dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.contributor.authorGorkan, Taylan
dc.contributor.authorCallioglu, Safak
dc.contributor.authorDemirci, Salih
dc.contributor.authorAktuerk, Ethem
dc.contributor.authorCiraci, Salim
dc.date.accessioned2025-01-21T16:41:15Z
dc.date.available2025-01-21T16:41:15Z
dc.date.issued2022
dc.departmentKırıkkale Üniversitesi
dc.description.abstractWe investigated the effects of vacancy, void, substitutional impurity, isolated adsorption of selected adatoms, and their patterned coverage on the physical and chemical properties of metallic carbon and silicon monolayers in a biphenylene network. These monolayers can acquire diverse electronic and magnetic properties to become more functional depending on the repeating symmetry, size of the point defects, and on the type of adsorbed adatoms. While a carbon monovacancy attains a local magnetic moment, its void can display closed edge states with interesting physical effects. Adsorbed light-transition or rare-earth metal atoms attribute magnetism to these monolayers. The opening of a gap in the metallic density of states, which depends on the pattern and density of adsorbed hydrogen, oxygen, and carbon adatoms, can be used as the band gap engineering of these two-dimensional materials. The energy barriers against the passage of oxygen atoms through the centers of hexagon and octagon rings are investigated, and the coating of the active surfaces with carbon monolayers is exploited as a means of protection against oxidation. We showed that the repulsive forces exerting even at distant separations between two parallel, hydrogenated carbon monolayers in a biphenylene network can lead to the superlow friction features in their sliding motion. All these results obtained from the calculations using the density functional theory herald critical applications.
dc.description.sponsorshipAlexander von Humboldt Foundation; Academy of Science of Turkey; National Center for High-Performance Computing of Turkey [5004132016, 2022/003, 2022/004]; Scientific Research Projects Coordination Unit of Kirikkale University; TUBITAK ULAKBIM, High Performance and Grid Computing Center
dc.description.sponsorshipE.A. acknowledges the Alexander von Humboldt Foundation for a Research Fellowship for Experienced Researchers. S.C. thanks The Academy of Science of Turkey for the financial support. Computations were performed at the National Center for High-Performance Computing of Turkey under the Grant No. 5004132016 program, under the Project Nos. 2022/003 and 2022/004, by Scientific Research Projects Coordination Unit of Kirikkale University and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure).
dc.identifier.doi10.1021/acsaelm.2c00459
dc.identifier.issn2637-6113
dc.identifier.issue6
dc.identifier.urihttps://doi.org/10.1021/acsaelm.2c00459
dc.identifier.urihttps://hdl.handle.net/20.500.12587/24851
dc.identifier.volume4
dc.identifier.wosWOS:000819034600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Applied Electronic Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.subjectcarbon and silicon monolayers in biphenylene network; functionalization; adatom coverage; mono-and divacancy formation; void formation; chemisorption of selected atoms; hydrogenation; oxidation; carbonation; superlow friction; coating of active surfaces; band gap engineering
dc.titleFunctional Carbon and Silicon Monolayers in Biphenylene Network
dc.typeArticle

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