Free-standing and supported phosphorene nanoflakes: Shape- and size-dependent properties

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dc.authoridCiraci, Salim/0000-0001-8023-9860
dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridUzengi Akturk, olcay/0000-0002-0482-6526
dc.contributor.authorBakir, M. Y.
dc.contributor.authorOzaydin, H. D.
dc.contributor.authorGorkan, T.
dc.contributor.authorAkturk, O. Uzengi
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.contributor.authorCiraci, S.
dc.date.accessioned2024-09-29T15:55:03Z
dc.date.available2024-09-29T15:55:03Z
dc.date.issued2020
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe ultra-small sized nanomaterials are important for basic functional components of future nanoelectronics, spintronics and sensor devices. In this study, based on first-principles density functional theory, the free-standing and supported nanoflakes of bare and hydrogen saturated black and blue phosphorene of diverse size and shape have been investigated. Cohesion, formation energy, thermal stability and electronic structure of these nanoflakes have been revealed. For nanoflakes supported by specific substrates, such as phosphorene, graphene and Mos(2) monolayer, the equilibrium configuration and the binding energy of the flakes, as well as the effects of substrate on the electronic structure have been investigated. While the cohesive and formation energies and HOMO-LUMO gaps of nanoflakes with their edges passivated by hydrogen display clear size, shape and edge geometry dependencies, they are rather dispersed in bare nanoflakes. The binding of phosphorene nanoflakes to two-dimensional (2D) phosphorene, graphene and MoS2 monolayers is generally weak and originate from van der Waals interaction. Accordingly, when supported by these monolayers, the electronic structure of free-standing nanoflakes can be preserved for critical applications.en_US
dc.description.sponsorshipTUBITAK [116F059]; Academy of Science of Turkey, TUBAen_US
dc.description.sponsorshipComputing resources used in this work were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TrGrid e-Infrastructure). This research was supported by the TUBITAK under Project No. 116F059. SC acknowledges the financial support of Academy of Science of Turkey, TUBA.en_US
dc.identifier.doi10.1016/j.apsusc.2019.144756
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopus2-s2.0-85076487388en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2019.144756
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4420
dc.identifier.volume506en_US
dc.identifier.wosWOS:000512983600028en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBlack phosphoreneen_US
dc.subjectBlue phosphoreneen_US
dc.subjectNano flakesen_US
dc.subjectSurface interactionen_US
dc.subjectDensity functional theoryen_US
dc.titleFree-standing and supported phosphorene nanoflakes: Shape- and size-dependent propertiesen_US
dc.typeArticleen_US

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