Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

Xu, Lixuan; Li, Yiwei; Fang, Yuqiang; Zheng, Huijun; Shi, Wujun; Chen, Cheng; Pei, Ding; Lu, Donghui; Hashimoto, Makoto; Wang, Meixiao; Yang, Lexian; Feng, Xiao; Zhang, Haijun; Huang, Fuqiang; Xue, Qikun; He, Ke; Liu, Zhongkai; Chen, Yulin

doi:10.1002/adma.202300227

Title: Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

Abstract

The evolution of the physical properties of 2D material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal 2D building blocks of various 3D topological phases. However, the stacking geometry has been previously limited to the bulk 1T'-WTe₂ type. Here, the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers are introduced as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, a topology hierarchy is revealed: 2M-WSe₂, MoS₂, and MoSe₂ are weak topological insulators (WTIs), whereas 2M-WS₂ is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. Finally, it is proposed that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with 2D materials.

Authors:

Xu, Lixuan ^[1];

^[2]; Fang, Yuqiang ^[3]; Zheng, Huijun ^[4]; Shi, Wujun ^[5]; Chen, Cheng ^[6]; Pei, Ding ^[4]; Lu, Donghui ^[7]; Hashimoto, Makoto ^[7]; Wang, Meixiao ^[4]; Yang, Lexian ^[1]; Feng, Xiao ^[1]; Zhang, Haijun ^[8]; Huang, Fuqiang ^[3]; Xue, Qikun ^[1]; He, Ke ^[1]; Liu, Zhongkai ^[4]; Chen, Yulin ^[9]

Tsinghua Univ., Beijing (China)
Wuhan Univ. (China)
Peking Univ., Beijing (China)
ShanghaiTech Univ. (China). Laboratory for Topological Physics
ShanghaiTech Univ. (China)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
Nanjing Univ. (China)
ShanghaiTech Univ. (China). Laboratory for Topological Physics; Univ. of Oxford (United Kingdom). Clarendon Lab.

Publication Date:: Sat Mar 04 00:00:00 EST 2023

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Key Research and Development Program of China; Science and Technology Commission of Shanghai Municipality (STCSM); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

OSTI Identifier:: 1998170

Alternate Identifier(s):: OSTI ID: 2228870

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Materials

Additional Journal Information:: Journal Volume: 35; Journal Issue: 21; Journal ID: ISSN 0935-9648

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; angle-resolved photoemission spectroscopy; quantum spin Hall; transition metal dichalcogenides; topological phase transition

Citation Formats


                    Xu, Lixuan, Li, Yiwei, Fang, Yuqiang, Zheng, Huijun, Shi, Wujun, Chen, Cheng, Pei, Ding, Lu, Donghui, Hashimoto, Makoto, Wang, Meixiao, Yang, Lexian, Feng, Xiao, Zhang, Haijun, Huang, Fuqiang, Xue, Qikun, He, Ke, Liu, Zhongkai, and Chen, Yulin. Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers.  United States: N. p., 2023. 
Web.  doi:10.1002/adma.202300227.

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                    Xu, Lixuan, Li, Yiwei, Fang, Yuqiang, Zheng, Huijun, Shi, Wujun, Chen, Cheng, Pei, Ding, Lu, Donghui, Hashimoto, Makoto, Wang, Meixiao, Yang, Lexian, Feng, Xiao, Zhang, Haijun, Huang, Fuqiang, Xue, Qikun, He, Ke, Liu, Zhongkai, & Chen, Yulin. Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers.  United States.  https://doi.org/10.1002/adma.202300227

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                    Xu, Lixuan, Li, Yiwei, Fang, Yuqiang, Zheng, Huijun, Shi, Wujun, Chen, Cheng, Pei, Ding, Lu, Donghui, Hashimoto, Makoto, Wang, Meixiao, Yang, Lexian, Feng, Xiao, Zhang, Haijun, Huang, Fuqiang, Xue, Qikun, He, Ke, Liu, Zhongkai, and Chen, Yulin. Sat .  
"Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers".  United States.  https://doi.org/10.1002/adma.202300227.  https://www.osti.gov/servlets/purl/1998170.

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@article{osti_1998170,

  title        = {Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers},

  author       = {Xu, Lixuan and Li, Yiwei and Fang, Yuqiang and Zheng, Huijun and Shi, Wujun and Chen, Cheng and Pei, Ding and Lu, Donghui and Hashimoto, Makoto and Wang, Meixiao and Yang, Lexian and Feng, Xiao and Zhang, Haijun and Huang, Fuqiang and Xue, Qikun and He, Ke and Liu, Zhongkai and Chen, Yulin},

  abstractNote = {The evolution of the physical properties of 2D material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal 2D building blocks of various 3D topological phases. However, the stacking geometry has been previously limited to the bulk 1T'-WTe2 type. Here, the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers are introduced as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, a topology hierarchy is revealed: 2M-WSe2, MoS2, and MoSe2 are weak topological insulators (WTIs), whereas 2M-WS2 is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. Finally, it is proposed that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with 2D materials.},

  doi          = {10.1002/adma.202300227},

  journal      = {Advanced Materials},

  number       = 21,

  volume       = 35,

  place        = {United States},

  year         = {Sat Mar 04 00:00:00 EST 2023},

  month        = {Sat Mar 04 00:00:00 EST 2023}

}

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Journal Article Kong, Xiangru ; Luo, Wei ; Li, Linyang ; ... - 2D Materials

Using ab initio tight-binding approaches, we investigate Floquet band engineering of the 1T' phase of transition metal dichalcogenides (MX₂, M = W, Mo and X = Te, Se, S) monolayers under the irradiation with circularly polarized light. Furthermore, our first principles calculations demonstrate that light can induce important transitions in the topological phases of this emerging materials family. For example, upon irradiation, Te-based MX2 undergoes a phase transition from quantum spin Hall (QSH) semimetal to time-reversal symmetry broken QSH insulator with a nontrivial band gap of up to 92.5 meV. On the other hand, Se- and S-based MX₂ undergoes themore »« less
https://doi.org/10.1088/2053-1583/ac4957

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Title: Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

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Generalized Gradient Approximation Made Simple journal, October 1996

Gate‐Tunable Electrical Transport in Thin 2M‐WS 2 Flakes journal, July 2019

Unconventional superconductivity in magic-angle graphene superlattices journal, March 2018

Highly crystalline 2D superconductors journal, December 2016

Large, non-saturating magnetoresistance in WTe2 journal, September 2014

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Classification of stable three-dimensional Dirac semimetals with nontrivial topology journal, September 2014

Observation of Topological Electronic Structure in Quasi-1D Superconductor TaSe3 journal, December 2020

Suppression of the superconducting transition temperature in Se-doping 2 M WS2 journal, February 2021

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides X Te 2 ( X = Mo , W ) journal, October 2019

A weak topological insulator state in quasi-one-dimensional bismuth iodide journal, February 2019

Topological Axion States in the Magnetic Insulator MnBi 2 Te 4 with the Quantized Magnetoelectric Effect journal, May 2019

Large quantum-spin-Hall gap in single-layer 1T′ WSe2 journal, May 2018

Evidence of anisotropic Majorana bound states in 2M-WS2 journal, July 2019

Evidence for a higher-order topological insulator in a three-dimensional material built from van der Waals stacking of bismuth-halide chains journal, January 2021

Topological Phase Transition and Texture Inversion in a Tunable Topological Insulator journal, March 2011

Large-Gap Quantum Spin Hall State and Temperature-Induced Lifshitz Transition in Bi4Br4 journal, January 2022

The electronic properties of graphene journal, January 2009

Intrinsic magnetic topological insulators in van der Waals layered MnBi 2 Te 4 -family materials journal, June 2019

Metastable 1T′-phase group VIB transition metal dichalcogenide crystals journal, April 2021

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Dynamic band-structure tuning of graphene moiré superlattices with pressure journal, May 2018

Observation of topological superconductivity in a stoichiometric transition metal dichalcogenide 2M-WS2 journal, May 2021

Colloquium : Excitons in atomically thin transition metal dichalcogenides journal, April 2018

Buckled two-dimensional Xene sheets journal, January 2017

Discovery of Superconductivity in 2M WS 2 with Possible Topological Surface States journal, June 2019

Topological phases in two-dimensional materials: a review journal, May 2016

Observation of the quantum spin Hall effect up to 100 kelvin in a monolayer crystal journal, January 2018

Type-II Weyl semimetals journal, November 2015

The Quantum Spin Hall Effect: Theory and Experiment journal, March 2008

Observation of Coexisting Dirac Bands and Moiré Flat Bands in Magic‐Angle Twisted Trilayer Graphene journal, September 2022

Evidence of a topological edge state in a superconducting nonsymmorphic nodal-line semimetal journal, May 2021

Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2 journal, December 2013

Topological insulators with inversion symmetry journal, July 2007

Observation and control of the weak topological insulator state in ZrTe5 journal, January 2021

Experimental Realization of an Intrinsic Magnetic Topological Insulator * journal, June 2019

Irvsp: To obtain irreducible representations of electronic states in the VASP journal, April 2021

Terahertz Driven Reversible Topological Phase Transition of Monolayer Transition Metal Dichalcogenides journal, April 2021

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

2D transition metal dichalcogenides journal, June 2017

Enhanced critical field and anomalous metallic state in two-dimensional centrosymmetric 1T′−WS2 journal, April 2022

Evidence of a room-temperature quantum spin Hall edge state in a higher-order topological insulator journal, July 2022

Quantum anomalous Hall effect in intrinsic magnetic topological insulator MnBi 2 Te 4 journal, January 2020

Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator journal, January 2020

Topological Insulators in Three Dimensions journal, March 2007

Correlated insulator behaviour at half-filling in magic-angle graphene superlattices journal, March 2018

Quantum Spin Hall Effect journal, March 2006

Large magnetoresistance in the monoclinic 2M WSe2 journal, July 2020

Strongly correlated Chern insulators in magic-angle twisted bilayer graphene journal, December 2020

Quantum spin Hall effect in two-dimensional transition metal dichalcogenides journal, November 2014

WannierTools: An open-source software package for novel topological materials journal, March 2018

Recent Advances in Topological Quantum Materials by Angle-Resolved Photoemission Spectroscopy journal, October 2020

Robust superconductivity in magic-angle multilayer graphene family journal, July 2022

Visualization of the strain-induced topological phase transition in a quasi-one-dimensional superconductor TaSe3 journal, May 2021

Prediction and observation of an antiferromagnetic topological insulator journal, December 2019

Observation of topological states residing at step edges of WTe2 journal, September 2017

Anisotropic Full-Gap Superconductivity in 2M-WS 2 Topological Metal with Intrinsic Proximity Effect journal, December 2020

Magnetic 2D materials and heterostructures journal, May 2019

Signature of type-II Weyl semimetal phase in MoTe2 journal, January 2017

Intercalation as a versatile tool for fabrication, property tuning, and phase transitions in 2D materials journal, March 2021

Maximally localized Wannier functions for entangled energy bands journal, December 2001

Quantum spin Hall state in monolayer 1T'-WTe2 journal, June 2017

P-type doping in 2M-WS2 for a complete phase diagram journal, January 2021

Epitaxial Growth of Quasi-One-Dimensional Bismuth-Halide Chains with Atomically Sharp Topological Non-Trivial Edge States
journal, August 2021

Generalized Gradient Approximation Made Simple
journal, October 1996

Gate‐Tunable Electrical Transport in Thin 2M‐WS ₂ Flakes
journal, July 2019

Unconventional superconductivity in magic-angle graphene superlattices
journal, March 2018

Highly crystalline 2D superconductors
journal, December 2016

Large, non-saturating magnetoresistance in WTe2
journal, September 2014

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Classification of stable three-dimensional Dirac semimetals with nontrivial topology
journal, September 2014

Observation of Topological Electronic Structure in Quasi-1D Superconductor TaSe3
journal, December 2020

Suppression of the superconducting transition temperature in Se-doping 2 M WS2
journal, February 2021

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides X Te 2 ( X = Mo , W )
journal, October 2019

A weak topological insulator state in quasi-one-dimensional bismuth iodide
journal, February 2019

Topological Axion States in the Magnetic Insulator ${MnBi}_{2} {Te}_{4}$ with the Quantized Magnetoelectric Effect
journal, May 2019

Large quantum-spin-Hall gap in single-layer 1T′ WSe2
journal, May 2018

Evidence of anisotropic Majorana bound states in 2M-WS2
journal, July 2019

Evidence for a higher-order topological insulator in a three-dimensional material built from van der Waals stacking of bismuth-halide chains
journal, January 2021

Topological Phase Transition and Texture Inversion in a Tunable Topological Insulator
journal, March 2011

Large-Gap Quantum Spin Hall State and Temperature-Induced Lifshitz Transition in Bi₄Br₄
journal, January 2022

The electronic properties of graphene
journal, January 2009

Intrinsic magnetic topological insulators in van der Waals layered MnBi ₂ Te ₄ -family materials
journal, June 2019

Metastable 1T′-phase group VIB transition metal dichalcogenide crystals
journal, April 2021

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Dynamic band-structure tuning of graphene moiré superlattices with pressure
journal, May 2018

Observation of topological superconductivity in a stoichiometric transition metal dichalcogenide 2M-WS2
journal, May 2021

Colloquium : Excitons in atomically thin transition metal dichalcogenides
journal, April 2018

Buckled two-dimensional Xene sheets
journal, January 2017

Discovery of Superconductivity in 2M WS 2 with Possible Topological Surface States
journal, June 2019

Topological phases in two-dimensional materials: a review
journal, May 2016

Observation of the quantum spin Hall effect up to 100 kelvin in a monolayer crystal
journal, January 2018

Type-II Weyl semimetals
journal, November 2015

The Quantum Spin Hall Effect: Theory and Experiment
journal, March 2008

Observation of Coexisting Dirac Bands and Moiré Flat Bands in Magic‐Angle Twisted Trilayer Graphene
journal, September 2022

Evidence of a topological edge state in a superconducting nonsymmorphic nodal-line semimetal
journal, May 2021

Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
journal, December 2013

Topological insulators with inversion symmetry
journal, July 2007

Observation and control of the weak topological insulator state in ZrTe5
journal, January 2021

Experimental Realization of an Intrinsic Magnetic Topological Insulator ^*
journal, June 2019

Irvsp: To obtain irreducible representations of electronic states in the VASP
journal, April 2021

Terahertz Driven Reversible Topological Phase Transition of Monolayer Transition Metal Dichalcogenides
journal, April 2021

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

2D transition metal dichalcogenides
journal, June 2017

Enhanced critical field and anomalous metallic state in two-dimensional centrosymmetric 1T′−WS2
journal, April 2022

Evidence of a room-temperature quantum spin Hall edge state in a higher-order topological insulator
journal, July 2022

Quantum anomalous Hall effect in intrinsic magnetic topological insulator MnBi ₂ Te ₄
journal, January 2020

Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator
journal, January 2020

Topological Insulators in Three Dimensions
journal, March 2007

Correlated insulator behaviour at half-filling in magic-angle graphene superlattices
journal, March 2018

Quantum Spin Hall Effect
journal, March 2006

Large magnetoresistance in the monoclinic 2M WSe₂
journal, July 2020

Strongly correlated Chern insulators in magic-angle twisted bilayer graphene
journal, December 2020

Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
journal, November 2014

WannierTools: An open-source software package for novel topological materials
journal, March 2018

Recent Advances in Topological Quantum Materials by Angle-Resolved Photoemission Spectroscopy
journal, October 2020

Robust superconductivity in magic-angle multilayer graphene family
journal, July 2022

Visualization of the strain-induced topological phase transition in a quasi-one-dimensional superconductor TaSe3
journal, May 2021

Prediction and observation of an antiferromagnetic topological insulator
journal, December 2019

Observation of topological states residing at step edges of WTe2
journal, September 2017

Anisotropic Full-Gap Superconductivity in 2M-WS ₂ Topological Metal with Intrinsic Proximity Effect
journal, December 2020

Magnetic 2D materials and heterostructures
journal, May 2019

Signature of type-II Weyl semimetal phase in MoTe2
journal, January 2017

Intercalation as a versatile tool for fabrication, property tuning, and phase transitions in 2D materials
journal, March 2021

Maximally localized Wannier functions for entangled energy bands
journal, December 2001

Quantum spin Hall state in monolayer 1T'-WTe2
journal, June 2017

P-type doping in 2M-WS₂ for a complete phase diagram
journal, January 2021