New Quantum Spin Hall Insulator in Two-dimensional MoS${}_2$ with Periodically Distributed Pores

Abstract

MoS${}_2$, one of transition metal dichalcogenides (TMDs), has caused a lot of attentions for its excellent semiconductor characteristics and potential applications. Here, based on the density functional theory methods, we predict a novel 2D quantum spin hall (QSH) insulator in the porous allotrope of monolayer MoS${}_2$ (g-MoS${}_2$), consisting of MoS${}_2$ square and hexagon. The g-MoS${}_2$ has a nontrivial gap as large as 109 meV, comparable with previous reported 1T'-MoS${}_2$ (80 meV), so-MoS${}_2$ (25 meV). We demonstrate that the origin of 2D QSH effect in g-MoS${}_2$ originates from the pure d-d band interaction, different from conventional band inversion between s$-$p, p$-$p or d$-$p orbitals. Such new polymorph greatly enriches the TMDs family and its stabilities are confirmed by phonon spectrum analysis. In particular, porous structure also endows it potential application in efficient gas separation and energy storage.

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Topological Insulators with Inversion Symmetry
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Epitaxial Growth of Two-Dimensional Stanene
• Spin-orbit gap of graphene: First-principles calculations
• Large-Gap Quantum Spin Hall Insulator in single layer bismuth monobromide Bi${}_4$Br${}_4$
• Quantum Spin Hall Effect and Topological Phase Transition in Two-Dimensional Square Transition Metal Dichalcogenides
• New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps
• Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
• Quantum Spin Hall Effect in 2D Transition Metal Dichalcogenide Haeckelites
• Graphene-like Dirac states and Quantum Spin Hall Insulators in the square-octagonal MX2 (M=Mo, W; X=S, Se, Te) Isomers

Cited by in corpus (3)

• Topological insulators in ordered double transition metals M${}_2^{\prime }$M$"$C${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) MXenes
• First-principles study of superconductivity in 2D and 3D forms of PbTiSe${}_2$: Suppressed charge density wave in 1\emph{T}-TiSe${}_2$
• Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators