Free-standing and supported phosphorene nanoflakes: Shape- and size-dependent properties
| Autor: | Salim Ciraci, Gökhan Gökoğlu, H. D. Ozaydin, O. Üzengi Aktürk, M.Y. Bakir, Ethem Aktürk, Taylan Gorkan |
|---|---|
| Přispěvatelé: | Çıracı, Salim |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Black phosphorene General Physics and Astronomy 02 engineering and technology Substrate (electronics) Electronic structure 010402 general chemistry 01 natural sciences law.invention Nanomaterials Surface interaction symbols.namesake chemistry.chemical_compound law Monolayer Graphene Blue phosphorene Surfaces and Interfaces General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Surfaces Coatings and Films Phosphorene chemistry Chemical physics Density functional theory symbols Nano flakes van der Waals force 0210 nano-technology |
| Zdroj: | Applied Surface Science |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2019.144756 |
| Popis: | 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. 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. |
| Databáze: | OpenAIRE |
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