Defect in Phosphorene

Abstract

Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects in semiconducting phosphorene, including the Stone-Wales (SW-1 and SW-2) defect, single (SV59 and SV5566) and double vacancy (DV585-1, DV585-2, DV555777-1, DV555777-2, DV555777-3 and DV4104) defects. We find that these defects are all much easily created in phosphorene with higher areal density compared with graphene and silicene. They are easy distinguish each other and correlate with their defective atomic structures with simulated scanning tunneling microscopy images at positive bias. The SW, DV585-1, DV555777 and DV4104 defects have little effect on phosphorene's electronic properties and defective phosphorene monolayers still show semiconducting with similar band gap values to perfect phosphorene. The SV59 and DV585-2 defects can introduce unoccupied localized states into phosphorene's fundamental band gap. Specifically, the SV59 and 5566 defects can induce hole doping in phosphorene, and only the stable SV59 defect can result in local magnetic moments in phosphorene different from all other defects.

5 pages, 4 figures

References in corpus (10)

• Two Dimensional Atomic Crystals
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Photovoltaic effect in few-layer black phosphorus PN junctions defined by local electrostatic gating
• Phosphorene nanoribbons, nanotubes and van der Waals multilayers
• Graphene Antidot Lattices - Designed Defects and Spin Qubits
• Graphene: a perfect nanoballoon
• Electronic Structures of Hybrid Graphene/Phosphorene Nanocomposite
• Anisotropic Ripple Deformation in Phosphorene
• Defect-mediated spin relaxation and dephasing in graphene
• Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory

Cited by in corpus (30)

• Highly Itinerant Atomic Vacancies in Phosphorene
• Probing Single Vacancies in Black Phosphorus at the Atomic Level
• The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
• Towards atomically precise manipulation of 2D nanostructures in the electron microscope
• Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
• Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Screening and plasmons in pure and disordered single- and bilayer black phosphorus
• Phosphorene Edge Reconstruction by Self-Rolling
• Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability
• Imaging atomic vacancies in commercially available black phosphorus
• Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
• Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model
• Point Defects in Two-Dimensional γ-Phosphorus Carbide
• Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene
• Vacancy-induced Fano resonances in zigzag phosphorene nanoribbons
• Remarkably low-energy one-dimensional fault line defects in single-layered phosphorene
• Electron spin dynamics of two-dimensional layered materials
• Long-Term Environmental Stability of Nitrogen-Healed Black Phosphorus
• The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators
• Electronic Self-passivation of Single Vacancy in Black Phosphorus via a Controlled Ionization
• Tunnelling Characteristics of Stone-Wales Defects in Monolayers of Sn and Group-V Elements
• Prediction and Characterization of Two-Dimensional Zn2VN3
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Quantum transport through the edge states of Zigzag phosphorene nanoribbons in presence of a single point defect: analytic Green's function method
• Enhanced thermoelectric efficiency of zigzag bilayer phosphorene nanoribbon; edge states engineering
• Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostuctures with manufactured defects via binding energy and bond-charge model
• Engineering Kondo state in two-dimensional semiconducting phosphorene
• Dimensionality-suppressed chemical doping in 2D semiconductors: the cases of phosphorene, MoS2, and ReS2 from first-principles
• Theoretical insight into the interaction of O2 and H2O molecules with the perfect and the defective InSe monolayers