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Title: Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides

Abstract

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 the topological phase transition from the QSH effect to the quantum anomalous Hall effect and into trivial phases with increasing light intensity. From a general perspective, this theoretical work brings further insight into non-equilibrium topological systems.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Hebei Univ. of Technology, Tianjin (China)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1843708
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
2D Materials
Additional Journal Information:
Journal Volume: 9; Journal Issue: 2; Journal ID: ISSN 2053-1583
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Floquet engineering; topological phase transitions; transition metal dichalcogenides; quantum spin Hall; quantum anomalous Hall

Citation Formats

Kong, Xiangru, Luo, Wei, Li, Linyang, Yoon, Mina, Berlijn, Tom, and Liang, Liangbo. Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides. United States: N. p., 2022. Web. doi:10.1088/2053-1583/ac4957.
Kong, Xiangru, Luo, Wei, Li, Linyang, Yoon, Mina, Berlijn, Tom, & Liang, Liangbo. Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides. United States. https://doi.org/10.1088/2053-1583/ac4957
Kong, Xiangru, Luo, Wei, Li, Linyang, Yoon, Mina, Berlijn, Tom, and Liang, Liangbo. Mon . "Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides". United States. https://doi.org/10.1088/2053-1583/ac4957. https://www.osti.gov/servlets/purl/1843708.
@article{osti_1843708,
title = {Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides},
author = {Kong, Xiangru and Luo, Wei and Li, Linyang and Yoon, Mina and Berlijn, Tom and Liang, Liangbo},
abstractNote = {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 the topological phase transition from the QSH effect to the quantum anomalous Hall effect and into trivial phases with increasing light intensity. From a general perspective, this theoretical work brings further insight into non-equilibrium topological systems.},
doi = {10.1088/2053-1583/ac4957},
journal = {2D Materials},
number = 2,
volume = 9,
place = {United States},
year = {Mon Jan 31 00:00:00 EST 2022},
month = {Mon Jan 31 00:00:00 EST 2022}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Searching for topological Fermi arcs via quasiparticle interference on a type-II Weyl semimetal MoTe2
journal, August 2018


The Quantum Spin Hall Effect
journal, March 2011


Equivalent expression of Z 2 topological invariant for band insulators using the non-Abelian Berry connection
journal, August 2011


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

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

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Folding Graphene into a Chern Insulator with Light Irradiation
journal, July 2020


Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Floquet topological insulator in semiconductor quantum wells
journal, March 2011

  • Lindner, Netanel H.; Refael, Gil; Galitski, Victor
  • Nature Physics, Vol. 7, Issue 6
  • DOI: 10.1038/nphys1926

Monitoring Electron-Photon Dressing in WSe 2
journal, November 2016


Quantum Spin Hall Insulator State in HgTe Quantum Wells
journal, November 2007


Tendency of Gap Opening in Semimetal 1T′‐MoTe 2 with Proximity to a 3D Topological Insulator
journal, June 2021

  • Zhang, Cheng; Liu, Wei; Zhan, Fangyang
  • Advanced Functional Materials, Vol. 31, Issue 35
  • DOI: 10.1002/adfm.202103384

Universal high-frequency behavior of periodically driven systems: from dynamical stabilization to Floquet engineering
journal, March 2015


Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers
journal, July 2014

  • Duerloo, Karel-Alexander N.; Li, Yao; Reed, Evan J.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5214

Bandgap opening in few-layered monoclinic MoTe2
journal, May 2015

  • Keum, Dong Hoon; Cho, Suyeon; Kim, Jung Ho
  • Nature Physics, Vol. 11, Issue 6
  • DOI: 10.1038/nphys3314

Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
journal, December 2006

  • Bernevig, B. A.; Hughes, T. L.; Zhang, S.-C.
  • Science, Vol. 314, Issue 5806, p. 1757-1761
  • DOI: 10.1126/science.1133734

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Spin Chern numbers and time-reversal-symmetry-broken quantum spin Hall effect
journal, June 2013


Rational Design Principles of the Quantum Anomalous Hall Effect in Superlatticelike Magnetic Topological Insulators
journal, August 2019


Valley-selective optical Stark effect in monolayer WS2
journal, December 2014

  • Sie, Edbert J.; McIver, James W.; Lee, Yi-Hsien
  • Nature Materials, Vol. 14, Issue 3
  • DOI: 10.1038/nmat4156

Re-epithelialization and immune cell behaviour in an ex vivo human skin model
journal, January 2020


Photoinduced Nonequilibrium Topological States in Strained Black Phosphorus
journal, June 2018


Structural absorption by barbule microstructures of super black bird of paradise feathers
journal, January 2018


Floquet Engineering of Quantum Materials
journal, March 2019


On the Quantum Spin Hall Gap of Monolayer 1T′-WTe 2
journal, April 2016


The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX 2 (X = Cl, Br, I) monolayers
journal, May 2020

  • Kong, Xiangru; Li, Linyang; Liang, Liangbo
  • Applied Physics Letters, Vol. 116, Issue 19
  • DOI: 10.1063/5.0006446

Floquet dynamics in light-driven solids
journal, December 2020


Manipulating Topological Domain Boundaries in the Single-Layer Quantum Spin Hall Insulator 1T′–WSe 2
journal, July 2019


Gate-induced superconductivity in a monolayer topological insulator
journal, October 2018


All-optical materials design of chiral edge modes in transition-metal dichalcogenides
journal, October 2016

  • Claassen, Martin; Jia, Chunjing; Moritz, Brian
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13074

Light-induced anomalous Hall effect in graphene
journal, November 2019


Robustness of the spin-Chern number
journal, September 2009


Inversion-protected Higher-order Topological Superconductivity in Monolayer WTe 2
journal, August 2020


Floquet-Bloch Theory and Topology in Periodically Driven Lattices
journal, May 2013


Light-Induced Type-II Band Inversion and Quantum Anomalous Hall State in Monolayer FeSe
journal, April 2018


Microfocus Laser–Angle-Resolved Photoemission on Encapsulated Mono-, Bi-, and Few-Layer 1T′-WTe 2
journal, December 2018


Time-Reversal-Symmetry-Broken Quantum Spin Hall Effect
journal, August 2011


Towards properties on demand in quantum materials
journal, October 2017

  • Basov, D. N.; Averitt, R. D.; Hsieh, D.
  • Nature Materials, Vol. 16, Issue 11
  • DOI: 10.1038/nmat5017

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


Observation of Floquet-Bloch States on the Surface of a Topological Insulator
journal, October 2013

  • Wang, Y. H.; Steinberg, H.; Jarillo-Herrero, P.
  • Science, Vol. 342, Issue 6157, p. 453-457
  • DOI: 10.1126/science.1239834

Floquet chiral edge states in graphene
journal, March 2014


Selective scattering between Floquet–Bloch and Volkov states in a topological insulator
journal, January 2016

  • Mahmood, Fahad; Chan, Ching-Kit; Alpichshev, Zhanybek
  • Nature Physics, Vol. 12, Issue 4
  • DOI: 10.1038/nphys3609

Photovoltaic Hall effect in graphene
journal, February 2009


Colloquium: Topological insulators
journal, November 2010


Electrically tunable low-density superconductivity in a monolayer topological insulator
journal, October 2018


Creating stable Floquet–Weyl semimetals by laser-driving of 3D Dirac materials
journal, January 2017

  • Hübener, Hannes; Sentef, Michael A.; De Giovannini, Umberto
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms13940

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


Band structure engineering and non-equilibrium dynamics in Floquet topological insulators
journal, May 2020


Inhomogeneous Electron Gas
journal, November 1964


Computing topological invariants without inversion symmetry
journal, June 2011


Theory of Floquet band formation and local pseudospin textures in pump-probe photoemission of graphene
journal, May 2015

  • Sentef, M. A.; Claassen, M.; Kemper, A. F.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8047

Edge conduction in monolayer WTe2
journal, April 2017

  • Fei, Zaiyao; Palomaki, Tauno; Wu, Sanfeng
  • Nature Physics, Vol. 13, Issue 7
  • DOI: 10.1038/nphys4091

Observation of topologically protected states at crystalline phase boundaries in single-layer WSe2
journal, August 2018


High Phase Purity of Large‐Sized 1T′‐MoS 2 Monolayers with 2D Superconductivity
journal, March 2019


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


Multiterminal Conductance of a Floquet Topological Insulator
journal, December 2014

  • Foa Torres, L. E. F.; Perez-Piskunow, P. M.; Balseiro, C. A.
  • Physical Review Letters, Vol. 113, Issue 26
  • DOI: 10.1103/PhysRevLett.113.266801

Strain Tunable Semimetal–Topological-Insulator Transition in Monolayer 1 T WTe 2
journal, July 2020


Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
journal, February 2017


Spin-Orbit-Parity-Coupled Superconductivity in Topological Monolayer WTe 2
journal, September 2020


Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 4
  • DOI: 10.1088/0305-4608/15/4/009

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

  • Tang, Shujie; Zhang, Chaofan; Wong, Dillon
  • Nature Physics, Vol. 13, Issue 7
  • DOI: 10.1038/nphys4174