High stability of faceted nanotubes and fullerenes of multi-phase layered phosphorus: A computational study

Abstract

We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that these phases may form very stable, non-planar joints. Unlike fullerenes and nanotubes obtained by deforming a single-phase planar monolayer at substantial energy penalty, we find faceted fullerenes and nanotubes to be nearly as stable as the planar single-phase monolayers. The resulting rich variety of polymorphs allows to tune the electronic properties of phosphorene nanotubes (PNTs) and fullerenes not only by the chiral index, but also by the combination of different phosphorene phases. In selected PNTs, a metal-insulator transition may be induced by strain or changing the number of walls.

References in corpus (10)

• Electric Field Effect in Atomically Thin Carbon Films
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals density functionals applied to solids
• Strain-induced gap modification in black phosphorus
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Quantum Monte Carlo applied to solids

Cited by in corpus (15)

• A New Phosphorus Allotrope with Direct Band Gap and High Mobility
• Electronic Structure and the Properties of Phosphorene Systems
• Continuum approach for long-wavelength acoustic phonons in quasi-2D structures
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Changing the Phosphorus Allotrope from a Square Columnar Structure to a Planar Zigzag Nanoribbon by Increasing the Diameter of Carbon Nanotube Nanoreactors
• Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes
• Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene
• Simulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers
• New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
• Topological phase transition induced by band structure modulation in a Chern insulator
• Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
• Local curvature and stability of two-dimensional systems
• Anisotropy engineering edge magnetism in zigzag honeycomb nanoribbons
• Dirac Fermions induced in strained zigzag phosphorus nanotubes and the applications in field effect transistors