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.

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References in corpus (22)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Bandgap Engineering of Strained Monolayer and Bilayer MoS2
• Quantum Spin Hall Effect in Silicene
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• Isolation and characterization of few-layer black phosphorus
• Strain-induced gap modification in black phosphorus
• Low-energy effective Hamiltonian involving spin-orbit coupling in Silicene and Two-Dimensional Germanium and Tin
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Electric field effect in ultrathin black phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Electrically Tunable Band Gap in Silicene
• 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
• Topological Insulator and Helical Zero Mode in Silicene under Inhomogeneous Electric Field
• Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene
• Controlling Band Gap in Silicene Monolayer Using External Electric Field

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