Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems

Abstract

Recently phosphorene, monolayer honeycomb structure of black phosphorus, was experimentally manufactured and attracts rapidly growing interests. Here we investigate stability and electronic properties of honeycomb structure of arsenic system based on first principle calculations. Two types of honeycomb structures, buckled and puckered, are found to be stable. We call them arsenene as in the case of phosphorene. We find that both the buckled and puckered arsenene possess indirect gaps. We show that the band gap of the puckered and buckled arsenene can be tuned by applying strain. The gap closing occurs at 6% strain for puckered arsenene, where the bond angles between the nearest neighbour become nearly equal. An indirect-to-direct gap transition occurs by applying strain. Especially, 1% strain is enough to transform the puckered arsenene into a direct-gap semiconductor. Our results will pave a way for applications to light-emitting diodes and solar cells.

5 figures, 1 table

References in corpus (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Photovoltaic effect in few-layer black phosphorus PN junctions defined by local electrostatic gating
• Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene
• Controlling Band Gap in Silicene Monolayer Using External Electric Field

Cited by in corpus (17)

• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• Performance of arsenene and antimonene double-gate MOSFETs from first principles
• Van der Waals heteroepitaxial growth of monolayer Sb in puckered honeycomb structure
• Modification of electronic, magnetic structure and topological phase of bismuthene by point defects
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• In-Plane Magnetization Induced Quantum Anomalous Hall Effect in Atomic Crystals of Group-V Elements
• Excitonic pairing and insulating transition in two-dimensional semi-Dirac semimetals
• Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb Structures
• Electronic Structure and Band Gap Engineering of Two-Dimensional Octagon-Nitrogene
• Anisotropic properties of monolayer 2D materials: an overview from the C2DB database
• Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
• CrCTe${}_3$: Computational design of a robust two-dimensional anti-ferromagnetic semiconductor
• Electronic and transport properties of anisotropic semiconductor quantum wires
• Protective layer enhanced the stability and superconductivity of tailored antimonene bilayer
• CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet
• An effective model for the electronic and optical properties of stanene
• Interlayer decoupling in twisted bilayers of $\beta$-phosphorus and arsenic: a computational study