Free-standing and supported phosphorene nanoflakes: Shape- and size-dependent properties
Küçük Resim Yok
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 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.
Açıklama
Anahtar Kelimeler
Black phosphorene, Blue phosphorene, Nano flakes, Surface interaction, Density functional theory
Kaynak
Applied Surface Science
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
506
