Strain- and Fluorination-Induced Quantum Spin Hall Insulators in Blue Phosphorene: A First-Principles Study

Abstract

By employing the density functional theory computations, we predict that the appropriate strain modification and surface fluorination of the monolayer blue phosphorene result in promising 2D topological insulators (TIs), which have sizable bulk gaps (284−554 meV) and great potential to be characterized and utilized at room temperature. The nontrivial topological phase was further convinced by the s−p band inversion, topological invariant ν = 1, and edge states with a single Dirac-type crossing at the Γ (or K) point. Our computational results provide some theoretical clues for the design of 2D TIs that can be experimentally realized from earth-abundant elements.

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

“…[36][37][38] An interesting revelation is that the Dirac cone can be built in BlueP by hydrogenation, halogenation, 39 and four-fold-coordinated phosphorus atoms. 40 The properties of BlueP can also be tuned by altering its structure, 41,42 applying an electric eld 43 or strain, 33,44 via doping, [45][46][47] and by adsorption of certain species. 48 All of these studies indicate that BlueP is a promising candidate for anode material, 49 component of heterostructures, 50,51 and for application in optoelectronics and nano-electronic devices.…”

New Pentaoctite Phase of Group‐V Nanostructures

“…In this work, we extend our investigations of this allotrope phase to phosphorene, [ 15 ] arsenene, [ 16,17 ] and antimonene. [ 18,19 ] Our first‐principles calculations show that these 2D structures are metastable against their respective hexagonal phases, but have relatively low formation energies.…”

Recent progress in epitaxial growth of two‐dimensional phosphorus

“…Due to the novel physical and chemical properties of BP, various phosphorus allotropes with exotic properties have been predicted 24–32 . Among them, BlueP, which was firstly predicted by Zhu et al in 2014, 24 has received much attention for its attractive thermoelectric properties, 57 strain‐ and fluorination‐induced quantum spin Hall effect, 58 electric field‐induced band gap engineering, 59 and tunable quantum phase transitions, 60 which promise its potential applications in electronic and optoelectronic nano‐devices. BlueP is also a promising candidate for gas sensors due to the distinguishable structures, charge transfer, and electronic properties resulted from the various adsorbed gas molecules 61 .…”