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

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.volumeNumber506en_US
dc.contributor.authorÖzaydın, H. D.
dc.contributor.authorGörkan, T.
dc.contributor.authorBakir, M. Y.
dc.contributor.authorÜzengi Aktürk, O.
dc.contributor.authorGökoğlu, G.
dc.contributor.authorAktürk, E.
dc.contributor.authorÇıracı, Salim
dc.date.accessioned2021-02-19T11:54:35Z
dc.date.available2021-02-19T11:54:35Z
dc.date.issued2020-01-01
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_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 Mos2 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. The 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 Mos2 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.embargo.release2022-01-01
dc.identifier.doi10.1016/j.apsusc.2019.144756en_US
dc.identifier.issn0169-4332
dc.identifier.urihttp://hdl.handle.net/11693/75497
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttps://doi.org/10.1016/j.apsusc.2019.144756en_US
dc.source.titleApplied Surface Scienceen_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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