Abundance of ${\mathbb{Z}}_2$ topological order in exfoliable two-dimensional insulators

Abstract

Quantum spin Hall insulators are a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. In the presence of time-reversal symmetry, ${\mathbb{Z}}_2$ topological order distinguishes the topological phase from the ordinary insulating one. Some of the phenomena that can be hosted in these materials, from one-dimensional low-dissipation electronic transport to spin filtering, could be very promising for many technological applications in the fields of electronics, spintronics and topological quantum computing. Nevertheless, the rarity of two-dimensional materials that can exhibit non-trivial ${\mathbb{Z}}_2$ topological order at room temperature hinders development. Here, we screen a comprehensive database we recently created of 1825 monolayers that can be exfoliated from experimentally known compounds, to search for novel quantum spin Hall insulators. Using density-functional and many-body perturbation theory simulations, we identify 13 monolayers that are candidates for quantum spin Hall insulators, including high-performing materials such as AsCuLi${}_2$ and jacutingaite (Pt${}_2$HgSe${}_3$). We also identify monolayer Pd${}_2$HgSe${}_3$ as a novel Kane-Mele quantum spin Hall insulator, and compare it with jacutingaite. Such a handful of promising materials are mechanically stable and exhibit ${\mathbb{Z}}_2$ topological order, either unpertubed or driven by a small amount of strain. Such screening highlights a relative abundance of ${\mathbb{Z}}_2$ topological order of around 1%, and provides an optimal set of candidates for experimental efforts.

arXiv commentSupporting information as an ancillary file

References in corpus (57)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Topological Insulators
• Van der Waals heterostructures
• Phonons and related properties of extended systems from density-functional perturbation theory
• Quantum Spin Hall Effect in Graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Topological Insulators in Three Dimensions
• Optimized norm-conserving Vanderbilt pseudopotentials
• A Higher-Accuracy van der Waals Density Functional
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Quantum Spin Hall Effect
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Topological quantum chemistry
• Large-gap quantum spin Hall insulators in tin films
• Thermal Contraction and Disordering of the Al(110) Surface
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Yambo: an \textit{ab initio} tool for excited state calculations
• The (High Quality) Topological Materials In The World
• Bismuthene on a SiC Substrate: A Candidate for a New High-Temperature Quantum Spin Hall Paradigm
• Catalogue of Topological Electronic Materials
• Precision and efficiency in solid-state pseudopotential calculations
• Realization of Quantum Spin Hall State in Monolayer 1T'-WTe2
• Observation of the Quantum Spin Hall Effect up to 100 Kelvin in a Monolayer Crystal
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• The space group classification of topological band insulators
• Topological classification of crystalline insulators through band structure combinatorics
• Quantum Spin Hall Effect and Enhanced Magnetic Response by Spin-Orbit Coupling
• Edge conduction in monolayer WTe2
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Computing topological invariants without inversion symmetry
• Many-body perturbation theory calculations using the yambo code
• Van der Waals density functional: an appropriate exchange functional
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• One-dimensional Topological Edge States of Bismuth Bilayers
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• On the quantum spin Hall gap of monolayer 1T'-WTe2
• Breakdown of optical phonons' splitting in two-dimensional materials
• Electron localization in the insulating state: application to crystalline semiconductors
• A Novel Quasi-One-Dimensional Topological Insulator in Bismuth Iodide $\beta$-Bi${}_4$I${}_4$
• New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps
• Prediction of a large-gap and switchable Kane-Mele quantum spin Hall insulator
• Topologically protected quantum transport in locally exfoliated bismuth at room temperature
• Van der Waals Stacking Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides
• False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Discovering new two-dimensional topological insulators from computational screening
• Temperature effects in the band structure of topological insulators
• Temperature-induced topological phase transitions: promoted vs. suppressed non-trivial topology
• Visualizing topological edge states of single and double bilayer Bi supported on multibilayer Bi(111) films
• High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
• Spin-orbit spillage as a measure of band inversion in insulators
• Phonon-assisted spin splitting in centrosymmetric crystals

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• Machine learning for materials discovery: two-dimensional topological insulators
• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
• Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
• Quantum Spin Hall Effect in Ta${}_2$M${}_3$Te${}_5$ (M = Pd, Ni)
• Discovery of Higher-Order Topological Insulators using the Spin Hall Conductivity as a Topology Signature
• Disorder effects of vacancies on the electronic transport properties of realistic topological insulators nanoribbons: the case of bismuthene
• Structural and electronic properties of realistic two-dimensional amorphous topological insulators
• Conductance of quantum spin Hall edge states from first principles: the critical role of magnetic impurities and inter-edge scattering
• The Wannier Function Software Ecosystem for Materials Simulations
• Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions
• Dual Topological Insulator Device with Disorder Robustness
• Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• Second-Order Topological Insulator in van der Waals Heterostructures of CoBr${}_2$/Pt${}_2$HgSe${}_3$/CoBr${}_2$
• Probing topological phases in a perturbed Kane-Mele model via RKKY interaction: Application to monolayer jacutingaite Pt${}_2$HgSe${}_3$
• Quantum optics measurement scheme for quantum geometry and topological invariants
• Interlayer Coupling Induced Topological Phase Transition to Higher Order
• Breakdown of topological protection due to non-magnetic edge disorder in two-dimensional materials in the Quantum Spin Hall phase
• At the verge of topology: vacancy-driven quantum spin Hall in trivial insulators
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering
• Transport features of topological corner states in honeycomb lattice with multihollow structure
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Second-order topology and supersymmetry in two-dimensional topological insulators
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Massive Discovery of Low-Dimensional Materials from Universal Computational Strategy
• Emerging nonlinear Hall effect in Kane-Mele two-dimensional topological insulators
• Exotic Topological Phenomena in Chiral Superconducting States on Doped Quantum Spin Hall Insulators with Honeycomb Lattices