Superior mechanical flexibility of phosphorene and few-layer black phosphorus

Abstract

Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 27% and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 2D materials such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young modulus along different directions for a 2D system.

15 pages, 2 tables, 3 figures

References in corpus (5)

• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Elastic properties of freely suspended MoS2 nanosheets
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Mechanical properties of freely suspended semiconducting graphene-like layers based on MoS2
• Engineering direct-indirect band gap transition in wurtzite GaAs nanowires through size and uniaxial strain

Cited by in corpus (78)

• The Renaissance of Black Phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• The potential applications of phosphorene as anode materials in Li-ion batteries
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
• Access and in situ Growth of Phosphorene-Precursor Black Phosphorus
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
• Review of borophene and its potential applications
• Elasticity, Flexibility and Ideal Strength of Borophenes
• Infrared fingerprints of few-layer black phosphorus
• Auxetic Black Phosphorus: A 2D Material with Negative Poisson's Ratio
• Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
• Phosphorene oxides: bandgap engineering of phosphorene by oxidation
• Modulation of electronic and mechanical properties of phosphorene through strain
• Phosphorene Oxide: Stability and electronic properties of a novel 2D material
• Edge effects on the electronic properties of phosphorene nanoribbons
• Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene
• Structural and optical properties of single- and few-layer magnetic semiconductor CrPS4
• Gate-tunable black phosphorus spin valve with nanosecond spin lifetimes
• High anisotropy of fully hydrogenated borophene
• Black Phosphorus Nanoelectromechanical Resonators Vibrating at Very High Frequencies
• Anisotropic Ripple Deformation in Phosphorene
• Strain-induced topological phase transition in phosphorene and phosphorene nanoribbons
• Topological Protected Dirac Cones in Compressed Bulk Black Phosphorus
• The Optical Properties and Plasmonics of Anisotropic 2-Dimensional Materials
• Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons
• Resolving and Tuning Mechanical Anisotropy in Black Phosphorus via Nanomechanical Multimode Resonance Spectromicroscopy
• An Analytic Study of Strain Engineering the Electronic Bandgap in Single-Layer Black Phosphorus
• Strain effects on monolayer MoSi2N4: ideal strength and failure mechanism
• Ultralow lattice thermal conductivity and electronic properties of monolayer 1T phase semimetal SiTe2 and SnTe2
• Janus $\beta$-Te${}_2$X (X = S, Se) Monolayers for Efficient Excitonic Solar Cells and Photocatalytic Water Splitting
• Exciton binding energies and luminescence of phosphorene under pressure
• Cleavage Tendency of Anisotropic Two Dimensional Materials: ReX2 (X=S, Se) and WTe2
• Environmental Effects in Mechanical Properties of Few-layer Black Phosphorus
• A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe
• Anisotropic buckling of few-layer black phosphorus
• The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
• Mechanical Properties of Phosphorene Nanotubes: A Density Functional Tight-Binding Study
• Electric- and magnetic-field dependence of the electronic and optical properties of phosphorene quantum dots
• Anisotropic thermal expansion and thermomechanic properties of monolayer $\beta$-Te
• Abnormally low thermal conductivity of 2D selenene: An ab initio study
• Aharonov-Bohm effect in monolayer black phosphorus (phosphorene) nanorings
• Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb Structures
• Unconventional Strain-Dependent Conductance Oscillations in Pristine Phosphorene
• Anisotropic properties of monolayer 2D materials: an overview from the C2DB database
• First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
• C3N: a Two Dimensional Semiconductor Material with High stiffness,Superior Stability and Bending Poisson's Effect
• Simulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers
• Mechanical Properties and Failure Behavior of Phosphorene with Grain Boundaries
• Proximity induced Colossal Conductivity Modulation in Phosphorene
• Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
• Spin-polarized quantum transport properties through flexible phosphorene
• The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
• Chemical scissors cut phosphorene nanostructures and their novel electronic properties
• Identification of DNA Bases Using Nanopores Created in Finite-Size Nanoribbons from Graphene, Phosphorene, and Silicene
• Control of superconducting pairing symmetries in monolayer black phosphorus
• Electronic structure of charged bilayer and trilayer phosphorene
• A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength
• Anisotropic Stark shift, field-induced dissociation, and electroabsorption of excitons in phosphorene
• Strong Edge Stress in Molecularly Thin Organic$-$Inorganic Hybrid Ruddlesden$-$Popper Perovskites and Modulations of Their Edge Electronic Properties
• Strain effects in monolayer Iron-Chalcogenide superconductors
• Visible Out-of-plane Polarized Luminescence and Electronic Resonance from Black Phosphorus
• Tunable electronic properties and electric-field-induced phase transition in phosphorene/graphene heterostructures
• First Principles Study of 2D Ring-Te and its Electrical Contact with Topological Dirac Semimetal
• BP_5 Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method
• Nonmonotonic band gap evolution in bent phosphorene nanosheets
• Ultra-high mechanical stretchability and controllable topological phase transitions in two-dimensional arsenic
• New stable two dimensional silicon carbide nanosheets
• Spectral responsivity and photoconductive gain in thin film black phosphorus photodetectors
• Design of Black Phosphorus 2D Nanomechanical Resonators by Exploiting the Intrinsic Mechanical Anisotropy
• Mechanical Twinning in Phosphorene
• Largely enhanced photogalvanic effects in the phosphorene photodetector by strain-increased device asymmetry
• Electrical Control of Linear Dichroism in Black Phosphorus from the Visible to Mid-Infrared
• Design of Phosphorene for Hydrogen Evolution Performance Comparable to Platinum
• Zero Poisson' s Ratio and Suppressed Mechanical Anisotropy in BP/SnSe Van der Waals Heterostructure: A First-principles Study