Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

Abstract

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $\alpha$-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young's modulus $Y$; shear modulus $G$; bulk modulus $\mathcal{B}$; and Poisson ratio $\nu$ and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to $10^6$~${\text{ms}}^{-1}$ and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

Final version accepted for publication in 2D Materials on 1/9/17. Keywords: phosphorene, arsenene, and antimonene. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence [http://creativecommons.org/licenses/by/3.0]. Any further distribution of this work must maintain attribution to the authors and the title of the work, journal citation and DOI

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Boron nitride substrates for high-quality graphene electronics
• Semiconducting Black Phosphorus: Synthesis, Transport Properties and Electronic Applications
• The Renaissance of Black Phosphorus
• 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
• Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Tunable optical properties of multilayers black phosphorus thin films
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Fractional charge perspective on the band-gap in density-functional theory
• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• The Rare Two-Dimensional Materials with Dirac Cones
• Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Modulation of electronic and mechanical properties of phosphorene through strain
• Topological Protected Dirac Cones in Compressed Bulk Black Phosphorus
• Semiconductor to metal transition in bilayer phosphorene under normal compressive strain
• An Analytic Study of Strain Engineering the Electronic Bandgap in Single-Layer Black Phosphorus

Cited by in corpus (3)

• Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets
• Light-induced ultrafast glide-mirror symmetry breaking in black phosphorus
• A Spin Field Effect Transistor Based on a Strained Two Dimensional Layer of a Weyl Semimetal