Phosphorene nanoribbons, nanotubes and van der Waals multilayers

Abstract

We perform a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorene nanotubes, multilayer phosphorene, and heterobilayers of phosphorene and two-dimensional (2D) transition metal dichalcogenide (TMDC) monolayer. The tensile strain and electric-field effects on electronic properties of low-dimensional phosphorene nanostructures are also investigated. Our calculations show that zigzag phosphorene nanoribbons (z-PNRs) are metals, regardless of the ribbon width while armchair phosphorene nanoribbons (a-PNRs) are semiconductors with indirect bandgaps and the bandgaps are insensitive to variation of the ribbon width. We find that tensile compression (or expansion) strains can reduce (or increase) the bandgap of the a-PNRs while an in-plane electric field can significantly reduce the bandgap of a-PNRs, leading to the semiconductor-to-metal transition beyond certain electric field. For single-walled phosphorene nanotubes (SW-PNTs), both armchair and zigzag nanotubes are semiconductors with direct bandgaps. With either tensile strains or transverse electric field, similar behavior of bandgap modulation can arise as that for a-PNRs. It is known that multilayer phosphorene sheets are semiconductors with their bandgaps decreasing with increasing the number of multilayers. In the presence of a vertical electric field, the bandgaps of multilayer phosphorene sheets decrease with increasing the electric field, and the bandgap modulation is more significant with more layers. Lastly, heterobilayers of phosporene with a TMDC (MoS2 or WS2) monolayer are still semiconductors while their bandgaps can be reduced by applying a vertical electric field as well.

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• Van der Waals heterostructures
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• Measurement of mobility in dual-gated MoS2 transistors
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• Chemical functionalization on planar polysilane and graphane
• Response to comment "Measurement of mobility in dual-gated MoS2 transistors"

Cited by in corpus (82)

• The Renaissance of Black Phosphorus
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• Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
• Access and in situ Growth of Phosphorene-Precursor Black Phosphorus
• Efficient Electrical Control of Thin-Film Black Phosphorus Bandgap
• Titanium trisulfide monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility
• Electrically Tunable Quasi-Flat Bands, Conductance and Field Effect Transistor in Phosphorene
• Defect in Phosphorene
• Toward a realistic description of multilayer black phosphorus: from $GW$ approximation to large-scale tight-binding simulations
• Edge effects on the electronic properties of phosphorene nanoribbons
• First-principle calculations of phononic, electronic and optical properties of monolayer arsenene and antimonene allotropes
• Phosphorene nanoribbons
• A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility
• Electronic Structures of Hybrid Graphene/Phosphorene Nanocomposite
• Emergence of Two-Dimensional Massless Dirac Fermions, Chiral Pseudospins, and Berry's Phase in Potassium Doped Few-Layer Black Phosphorus
• Semiconductor-to-metal transition in bilayer MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ with strain and electric field
• Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons
• A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending
• Room temperature magnetism on the zigzag edges of phosphorene nanoribbons
• Electronic Structure and the Properties of Phosphorene Systems
• Photocatalytic Properties of Anisotropic $\beta$-PtX${}_2$ (X= S, Se) and Janus $\beta$-PtSSe monolayers
• Structure and Stability of Two Dimensional Phosphorene with =O or =NH Functionalization
• Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations
• Atomic-scale imaging of few-layer black phosphorus and its reconstructed edge
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Excitons and optical spectra of phosphorene nanoribbons
• Phosphorene Edge Reconstruction by Self-Rolling
• The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
• Effect of the edge states on the conductance and thermopower in Zigzag Phosphorene Nanoribbons
• Mechanical Properties of Phosphorene Nanotubes: A Density Functional Tight-Binding Study
• Tuning the electronic structures and transport properties of zigzag blue phosphorene nanoribbons
• Dirac Fermions in Blue-Phosphorus
• Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory
• Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes
• Tunable skewed edges in puckered structures
• Nano-imaging of the edge-dependent optical polarization anisotropy of black phosphorus
• Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
• Unconventional Strain-Dependent Conductance Oscillations in Pristine Phosphorene
• Charge transport in doped zigzag phosphorene nanoribbons
• Dirac-semimetal phase diagram of two-dimensional black phosphorus
• C3N: a Two Dimensional Semiconductor Material with High stiffness,Superior Stability and Bending Poisson's Effect
• Two dimensional transition metal dichalcogenide based bilayer heterojunctions for efficient solar cells and photocatalytic applications
• Proximity induced Colossal Conductivity Modulation in Phosphorene
• Optical Properties of Anisotropic Excitons in Phosphorene
• Strength and Stability Analysis of a Single Walled Black Phosphorus Tube under Axial Compression
• Chemical scissors cut phosphorene nanostructures and their novel electronic properties
• Impact of Edge States on Device Performance of Phosphorene Heterojunction Tunneling Field Effect Transistors
• Tunable Electronic Properties of Multilayer Phosphorene and Its Nanoribbons
• Topological edge and corner states and fractional corner charges in blue phosphorene
• Electronic, magnetic and optical properties of penta-BN${}_2$ nanoribbons: a first principles study
• Eliminating edge electronic and phonon states of phosphorene nanoribbon by unique edge reconstruction
• Hidden correlation between absorption peaks in achiral carbon nanotubes and nanoribbons
• Multiorbital edge and corner states in black phosphorene
• Electrically Tunable Energy Bandgap in Dual-Gated Ultra-Thin Black Phosphorus Field Effect Transistors
• Mechanical behavior of composite double wall nanotubes from carbon and phosphorous
• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
• Edge and sublayer degrees of freedom for phosphorene nanoribbons with twofold-degenerate edge bands via electric field
• Surface Structure Determination of Black Phosphorus Using Photoelectron Diffraction
• Tunable electronic properties and electric-field-induced phase transition in phosphorene/graphene heterostructures
• Photocatalytic Activity of Phosphorene Derivatives: Coverage, Electronic, Optical and Excitonic properties
• Charging energy spectrum of black phosphorus quantum dots
• Effect of Vacancies on the Mechanical Properties of Phosphorene Nanotubes
• Negative differential resistance and magnetoresistance in zigzag borophene nanoribbons
• Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study
• Tilt-induced anomalous thermal transport in normal/superconducting borophane junctions
• Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
• Strain-induced modulation of exchange interaction in monolayer zigzag nanoribbons of B${}_2$S
• Tuning the electronic structure and magnetic coupling in armchair B${}_2$S nanoribbons using strain and staggered sublattice potential
• Electronic structure of monolayer antimonene nanoribbons under out-of-plane and transverse bias
• Faraday rotation and transmittance as markers of topological phase transitions in 2D materials
• Shear-Exfoliated Phosphorene for Rechargeable Nanoscale Battery
• Thermal stability of a free nanotube from single-layer black phosphorus
• RKKY plateau in zero- and one-dimensional triangular Kagome lattice models
• Dirac Fermions induced in strained zigzag phosphorus nanotubes and the applications in field effect transistors
• Enhanced Linear Dichroism of Flattened-Edge Black Phosphorus Nanoribbons
• Insights into electronic and transport properties of phosphorene nanorings in two perpendicular directions: Effects of circular and elliptical external potentials
• Phosphorene: Fabrication, Properties and Applications
• Monolayer phosphorene under time-dependent magnetic field
• First-principles Study of the Interactions of Electron Donor and Acceptor Molecules with Phosphorene
• Performance Analysis of uniaxially strained Monolayer Black Phosphorus and Blue Phosphorus n-MOSFET and p-MOSFET
• 2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes