Highly Itinerant Atomic Vacancies in Phosphorene

Abstract

Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs), showing a highly mobile and anisotropic motion, is possible only at low temperatures around 70 K or below where the thermal activity is greatly suppressed. At room temperature, the motion of a MV is sixteen orders faster than that in graphene, because of the low diffusion barrier of 0.3 eV. Built-in strain associated with the vacancies extends far along the zigzag direction while attenuating rapidly along the armchair direction. We reveal new features of the motion of di-vacancies (DVs) in phosphorene via multiple dissociation-recombination processes of vacancies owing to a small energy cost of ~ 1.05 eV for the splitting of a DV into two MVs. Furthermore, we find that uniaxial tensile strain along the zigzag direction can promote the motion of MVs, while the tensile strain along the armchair direction has the opposite effect. These itinerant features of vacancies, rooted in the unique puckering structure facilitating bond reorganization, enable phosphorene to be a bright new opportunity to broaden the knowledge of the evolution of vacancies, and a proper control of the exceedingly active and anisotropic movement of the vacancies should be critical for applications based on phosphorene.

accepted by JACS

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• Imaging atomic vacancies in commercially available black phosphorus
• Fabrication and Imaging of Monolayer Phosphorene with Preferred Edge Configurations via Graphene-Assisted Layer-by-Layer Thinning
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• The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators
• Electronic Self-passivation of Single Vacancy in Black Phosphorus via a Controlled Ionization
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• Evolution of Intrinsic Vacancies and Prolonged Lifetime of Vacancy Clusters in Black Phosphorene
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• Metastable Interlayer Frenkel Pair Defects by Dipole-like Strain Fields for Dimensional Distortion in Black Phosphorus
• Quantum transport through the edge states of Zigzag phosphorene nanoribbons in presence of a single point defect: analytic Green's function method
• Mechanical Properties of Pristine and Defective Carbon-Phosphide Monolayers: A Density Functional Tight-Binding Study
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• Substitutional tin acceptor states in black phosphorus
• Enhanced thermoelectric efficiency of zigzag bilayer phosphorene nanoribbon; edge states engineering
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• Engineering Kondo state in two-dimensional semiconducting phosphorene