Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry

Yan, Jiaxu; Wang, Xingli; Tay, Beng Kang; Zhou, Wu; Liu, Zheng; Shen, Ze Xiang; Xia, Juan; Liu, Lei; Kuo, Jer -Lai; Chen, Shoushun

doi:10.1021/acs.nanolett.5b03597

Title: Stacking-dependent interlayer coupling in trilayer MoS₂ with broken inversion symmetry

Abstract

The stacking configuration in few-layer two-dimensional (2D) materials results in different structural symmetries and layer-to-layer interactions, and hence it provides a very useful parameter for tuning their electronic properties. For example, ABA-stacking trilayer graphene remains semimetallic similar to that of monolayer, while ABC-stacking is predicted to be a tunable band gap semiconductor under an external electric field. Such stacking dependence resulting from many-body interactions has recently been the focus of intense research activities. Here we demonstrate that few-layer MoS₂ samples grown by chemical vapor deposition with different stacking configurations (AA, AB for bilayer; AAB, ABB, ABA, AAA for trilayer) exhibit distinct coupling phenomena in both photoluminescence and Raman spectra. By means of ultralow-frequency (ULF) Raman spectroscopy, we demonstrate that the evolution of interlayer interaction with various stacking configurations correlates strongly with layer-breathing mode (LBM) vibrations. Our ab initio calculations reveal that the layer-dependent properties arise from both the spin–orbit coupling (SOC) and interlayer coupling in different structural symmetries. Lastly, such detailed understanding provides useful guidance for future spintronics fabrication using various stacked few-layer MoS₂ blocks.

Authors:

Yan, Jiaxu ^[1]; Wang, Xingli ^[1]; Tay, Beng Kang ^[1]; Zhou, Wu ^[2]; Liu, Zheng ^[1]; Shen, Ze Xiang ^[1]; Xia, Juan ^[1]; Liu, Lei ^[3]; Kuo, Jer -Lai ^[4]; Chen, Shoushun ^[1]

Nanyang Technological Univ. (Singapore)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Chinese Academy of Sciences, Changchun (People's Republic of China)
Academia Sinica, Taipei (Taiwan)

Publication Date:: Fri Nov 13 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1265956

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Nano Letters

Additional Journal Information:: Journal Volume: 15; Journal Issue: 12; Journal ID: ISSN 1530-6984

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Yan, Jiaxu, Wang, Xingli, Tay, Beng Kang, Zhou, Wu, Liu, Zheng, Shen, Ze Xiang, Xia, Juan, Liu, Lei, Kuo, Jer -Lai, and Chen, Shoushun. Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.nanolett.5b03597.

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                    Yan, Jiaxu, Wang, Xingli, Tay, Beng Kang, Zhou, Wu, Liu, Zheng, Shen, Ze Xiang, Xia, Juan, Liu, Lei, Kuo, Jer -Lai, & Chen, Shoushun. Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry.  United States.  https://doi.org/10.1021/acs.nanolett.5b03597

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                    Yan, Jiaxu, Wang, Xingli, Tay, Beng Kang, Zhou, Wu, Liu, Zheng, Shen, Ze Xiang, Xia, Juan, Liu, Lei, Kuo, Jer -Lai, and Chen, Shoushun. Fri .  
"Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry".  United States.  https://doi.org/10.1021/acs.nanolett.5b03597.  https://www.osti.gov/servlets/purl/1265956.

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@article{osti_1265956,

  title        = {Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry},

  author       = {Yan, Jiaxu and Wang, Xingli and Tay, Beng Kang and Zhou, Wu and Liu, Zheng and Shen, Ze Xiang and Xia, Juan and Liu, Lei and Kuo, Jer -Lai and Chen, Shoushun},

  abstractNote = {The stacking configuration in few-layer two-dimensional (2D) materials results in different structural symmetries and layer-to-layer interactions, and hence it provides a very useful parameter for tuning their electronic properties. For example, ABA-stacking trilayer graphene remains semimetallic similar to that of monolayer, while ABC-stacking is predicted to be a tunable band gap semiconductor under an external electric field. Such stacking dependence resulting from many-body interactions has recently been the focus of intense research activities. Here we demonstrate that few-layer MoS2 samples grown by chemical vapor deposition with different stacking configurations (AA, AB for bilayer; AAB, ABB, ABA, AAA for trilayer) exhibit distinct coupling phenomena in both photoluminescence and Raman spectra. By means of ultralow-frequency (ULF) Raman spectroscopy, we demonstrate that the evolution of interlayer interaction with various stacking configurations correlates strongly with layer-breathing mode (LBM) vibrations. Our ab initio calculations reveal that the layer-dependent properties arise from both the spin–orbit coupling (SOC) and interlayer coupling in different structural symmetries. Lastly, such detailed understanding provides useful guidance for future spintronics fabrication using various stacked few-layer MoS2 blocks.},

  doi          = {10.1021/acs.nanolett.5b03597},

  journal      = {Nano Letters},

  number       = 12,

  volume       = 15,

  place        = {United States},

  year         = {Fri Nov 13 00:00:00 EST 2015},

  month        = {Fri Nov 13 00:00:00 EST 2015}

}

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The properties of van der Waals (vdW) materials often vary dramatically with the atomic stacking order between layers, but this order can be difficult to control. Trilayer graphene (TLG) stacks in either a semimetallic ABA or a semiconducting ABC configuration with a gate-tunable band gap, but the latter has only been produced by exfoliation. Here we present a chemical vapor deposition approach to TLG growth that yields greatly enhanced fraction and size of ABC domains. The key insight is that substrate curvature can stabilize ABC domains. Controllable ABC yields ~59% were achieved by tailoring substrate curvature levels. ABC fractions remainedmore »« less
Cited by 38
https://doi.org/10.1038/s41467-019-14022-3

Full Text Available
Role of Local Conductivities in the Plasmon Reflections at the Edges and Stacking Domain Boundaries of Trilayer Graphene

Journal Article Choi, Boogeon ; Jeong, Gyouil ; Ahn, Seongjin ; ... - Journal of Physical Chemistry Letters

Here, we employed infrared scattering-type scanning near-field optical microscopy (IR-sSNOM) to study surface plasmon polaritons (SPPs) in trilayer graphene (TLG). Our study reveals systematic differences in near-field IR spectra and SPP wavelengths between Bernal (ABA) and rhombohedral (ABC) TLG domains on SiO₂, which can be explained by stacking-dependent intraband conductivities. We also observed that the SPP reflection profiles at ABA-ABC boundaries could be mostly accounted for by an idealized domain boundary defined by the conductivity discontinuity. However, we identified distinct shapes in the SPP profiles at the edges of the ABA and ABC TLG, which cannot be solely attributed tomore »« less
https://doi.org/10.1021/acs.jpclett.3c01593
Magneto-electronic properties of rhombohedral trilayer graphene: Peierls tight-binding model

Journal Article Ho, C H ; Ho, Y H ; Chiu, Y.H., E-mail: airegg.py90g@nctu.edu.tw ; ... - Annals of Physics (New York)

Research highlights: RHtriangle Three groups of Landau levels of ABC-stacked trilayer graphene are obtained. RHtriangle They are strongly affected by the stacking configuration and interlayer interactions. RHtriangle Based on the wave function characteristics, an effective quantum number is defined. RHtriangle Three sets of effective quantum numbers are used to index the Landau levels. RHtriangle These quantum numbers are useful for defining the optical selection rules. - Abstract: Magneto-electronic properties of rhombohedral (ABC-stacked) trilayer graphene are investigated by the tight-binding (TB) model with all important interlayer interactions taken into account. A numerical strategy, band-like matrix, is applied to solve the hugemore »« less
https://doi.org/10.1016/j.aop.2010.11.004

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Title: Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry

Abstract

Citation Formats

Competition between spontaneous symmetry breaking and single-particle gaps in trilayer graphene journal, December 2014

Trilayer graphene is a semimetal with a gate-tunable band overlap journal, April 2009

Stacking-dependent band gap and quantum transport in trilayer graphene journal, September 2011

Observation of an electrically tunable band gap in trilayer graphene journal, September 2011

Molecular adsorption induces the transformation of rhombohedral- to Bernal-stacking order in trilayer graphene journal, June 2013

Tri and tri again journal, December 2011

Emerging Photoluminescence in Monolayer MoS2 journal, April 2010

Atomically Thin MoS2 A New Direct-Gap Semiconductor journal, September 2010

Coupled Spin and Valley Physics in Monolayers of MoS 2 and Other Group-VI Dichalcogenides journal, May 2012

Valley-selective circular dichroism of monolayer molybdenum disulphide journal, January 2012

Control of valley polarization in monolayer MoS2 by optical helicity journal, June 2012

Spin and pseudospins in layered transition metal dichalcogenides journal, April 2014

Plasma Modified MoS 2 Nanoflakes for Surface Enhanced Raman Scattering journal, February 2014

Valley polarization in MoS2 monolayers by optical pumping journal, June 2012

Valley-dependent spin polarization in bulk MoS2 with broken inversion symmetry journal, July 2014

Valley and band structure engineering of folded MoS2 bilayers journal, August 2014

Zeeman-type spin splitting controlled by an electric field journal, July 2013

Interlayer Electronic Coupling in Arbitrarily Stacked MoS 2 Bilayers Controlled by Interlayer S–S Interaction journal, December 2014

Second Harmonic Generation from Artificially Stacked Transition Metal Dichalcogenide Twisted Bilayers journal, February 2014

Evolution of interlayer coupling in twisted molybdenum disulfide bilayers journal, September 2014

Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers journal, January 2014

In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes journal, January 2013

Direct evidence for atomic defects in graphene layers journal, August 2004

Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy journal, March 2010

Ultrathin high-temperature oxidation-resistant coatings of hexagonal boron nitride journal, October 2013

Cross-sectional imaging of individual layers and buried interfaces of graphene-based heterostructures and superlattices journal, July 2012

Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2 journal, April 2014

Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers journal, June 2013

Vertical and in-plane heterostructures from WS2/MoS2 monolayers journal, September 2014

Anharmonic phonons in few-layer MoS 2 : Raman spectroscopy of ultralow energy compression and shear modes journal, May 2013

Transmission spectra of some transition metal dichalcogenides. II. Group VIA: trigonal prismatic coordination journal, December 1972

Anomalous frequency trends in MoS 2 thin films attributed to surface effects journal, August 2013

Phonons in single-layer and few-layer MoS 2 and WS 2 journal, October 2011

Low-frequency Raman modes and electronic excitations in atomically thin MoS 2 films journal, December 2012

Raman spectroscopy of shear and layer breathing modes in multilayer MoS 2 journal, March 2013

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Generalized norm-conserving pseudopotentials journal, August 1989

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

First-Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline S i O 2 journal, January 2003

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

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

Van der Waals Density Functional for General Geometries journal, June 2004

Atomic structure of defects and dopants in 2D layered transition metal dichalcogenides journal, January 2018

Atomic structural catalogue of defects and vertical stacking in 2H/3R mixed polytype multilayer WS 2 pyramids journal, January 2019

Differentiating Polymorphs in Molybdenum Disulfide via Electron Microscopy journal, August 2018

Anomalous lattice vibrations of CVD-grown monolayer MoS 2 probed using linear polarized excitation light journal, January 2019

Spotting the differences in two-dimensional materials – the Raman scattering perspective journal, January 2018

Stacking-dependent interlayer phonons in 3R and 2H MoS 2 journal, February 2019

Rashba splitting in bilayer transition metal dichalcogenides controlled by electronic ferroelectricity journal, October 2019

Band-edges and band-gap in few-layered transition metal dichalcogenides journal, May 2018

Controlled Vapor Growth and Nonlinear Optical Applications of Large-Area 3R Phase WS 2 and WSe 2 Atomic Layers journal, January 2019

Step-like band alignment and stacking-dependent band splitting in trilayer TMD heterostructures journal, January 2018

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride journal, June 2018

Healing of Planar Defects in 2D Materials via Grain Boundary Sliding journal, February 2019

Stacking change in MoS2 bilayers induced by interstitial Mo impurities journal, February 2018

Thickness and Stacking Sequence Determination of Exfoliated Dichalcogenides (1T-TaS 2 , 2H-MoS 2 ) Using Scanning Transmission Electron Microscopy journal, August 2018

Dependence of Raman and absorption spectra of stacked bilayer MoS_2 on the stacking orientation journal, January 2016

Analyzing the microstructure and related properties of 2D materials by transmission electron microscopy journal, November 2019

Davydov splitting and polytypism in few-layer MoS 2 journal, October 2018

Atomic‐Scale Fabrication of In‐Plane Heterojunctions of Few‐Layer MoS 2 via In Situ Scanning Transmission Electron Microscopy journal, December 2019

Giant Valley Coherence at Room Temperature in 3R WS 2 with Broken Inversion Symmetry journal, October 2019

Hybrid Three-Dimensional Spiral WSe 2 Plasmonic Structures for Highly Efficient Second-Order Nonlinear Parametric Processes journal, December 2018

Stacking-controllable interlayer coupling and symmetric configuration of multilayered MoS2 journal, February 2018

Facile Synthesis of Single Crystal PtSe 2 Nanosheets for Nanoscale Electronics journal, October 2016

Temperature-dependent layer breathing modes in two-dimensional materials journal, April 2018

Intrinsic Van Der Waals Magnetic Materials from Bulk to the 2D Limit: New Frontiers of Spintronics journal, May 2019

Signature of Hanle precession in trilayer MoS 2 : Theory and experiment journal, May 2017

Orientation dependent interlayer stacking structure in bilayer MoS 2 domains journal, January 2017

Direct bilayer growth: a new growth principle for a novel WSe 2 homo-junction and bilayer WSe 2 growth journal, January 2020

Photoluminescence Quenching and SERS in Tri-layer MoS2 Flakes journal, June 2019

Interlayer coupling in two-dimensional semiconductor materials journal, August 2018

Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS 2 journal, January 2018

Phase evolution of lithium intercalation dynamics in 2H-MoS 2 journal, January 2017

Effect of layer and stacking sequence in simultaneously grown 2H and 3R WS 2 atomic layers journal, June 2019

Transition metal dichalcogenides bilayer single crystals by reverse-flow chemical vapor epitaxy journal, February 2019

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride text, January 2018

Robust Sample Preparation of Large-Area In- and Out-of-Plane Cross Sections of Layered Materials with Ultramicrotomy journal, March 2020

Title: Stacking-dependent interlayer coupling in trilayer MoS₂ with broken inversion symmetry

Competition between spontaneous symmetry breaking and single-particle gaps in trilayer graphene
journal, December 2014

Trilayer graphene is a semimetal with a gate-tunable band overlap
journal, April 2009

Stacking-dependent band gap and quantum transport in trilayer graphene
journal, September 2011

Observation of an electrically tunable band gap in trilayer graphene
journal, September 2011

Molecular adsorption induces the transformation of rhombohedral- to Bernal-stacking order in trilayer graphene
journal, June 2013

Tri and tri again
journal, December 2011

Emerging Photoluminescence in Monolayer MoS₂
journal, April 2010

Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

Coupled Spin and Valley Physics in Monolayers of ${MoS}_{2}$ and Other Group-VI Dichalcogenides
journal, May 2012

Valley-selective circular dichroism of monolayer molybdenum disulphide
journal, January 2012

Control of valley polarization in monolayer MoS2 by optical helicity
journal, June 2012

Spin and pseudospins in layered transition metal dichalcogenides
journal, April 2014

Plasma Modified MoS ₂ Nanoflakes for Surface Enhanced Raman Scattering
journal, February 2014

Valley polarization in MoS2 monolayers by optical pumping
journal, June 2012

Valley-dependent spin polarization in bulk MoS2 with broken inversion symmetry
journal, July 2014

Valley and band structure engineering of folded MoS2 bilayers
journal, August 2014

Zeeman-type spin splitting controlled by an electric field
journal, July 2013

Interlayer Electronic Coupling in Arbitrarily Stacked MoS ₂ Bilayers Controlled by Interlayer S–S Interaction
journal, December 2014

Second Harmonic Generation from Artificially Stacked Transition Metal Dichalcogenide Twisted Bilayers
journal, February 2014

Evolution of interlayer coupling in twisted molybdenum disulfide bilayers
journal, September 2014

Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers
journal, January 2014

In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes
journal, January 2013

Direct evidence for atomic defects in graphene layers
journal, August 2004

Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy
journal, March 2010

Ultrathin high-temperature oxidation-resistant coatings of hexagonal boron nitride
journal, October 2013

Cross-sectional imaging of individual layers and buried interfaces of graphene-based heterostructures and superlattices
journal, July 2012

Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2
journal, April 2014

Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers
journal, June 2013

Vertical and in-plane heterostructures from WS₂/MoS₂ monolayers
journal, September 2014

Anharmonic phonons in few-layer MoS $_{2}$ : Raman spectroscopy of ultralow energy compression and shear modes
journal, May 2013

Transmission spectra of some transition metal dichalcogenides. II. Group VIA: trigonal prismatic coordination
journal, December 1972

Anomalous frequency trends in MoS $_{2}$ thin films attributed to surface effects
journal, August 2013

Phonons in single-layer and few-layer MoS $_{2}$ and WS $_{2}$
journal, October 2011

Low-frequency Raman modes and electronic excitations in atomically thin MoS $_{2}$ films
journal, December 2012

Raman spectroscopy of shear and layer breathing modes in multilayer MoS $_{2}$
journal, March 2013

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Generalized norm-conserving pseudopotentials
journal, August 1989

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

First-Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline ${S i O}_{2}$
journal, January 2003

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

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Van der Waals Density Functional for General Geometries
journal, June 2004

Atomic structure of defects and dopants in 2D layered transition metal dichalcogenides
journal, January 2018

Atomic structural catalogue of defects and vertical stacking in 2H/3R mixed polytype multilayer WS ₂ pyramids
journal, January 2019

Differentiating Polymorphs in Molybdenum Disulfide via Electron Microscopy
journal, August 2018

Anomalous lattice vibrations of CVD-grown monolayer MoS ₂ probed using linear polarized excitation light
journal, January 2019

Spotting the differences in two-dimensional materials – the Raman scattering perspective
journal, January 2018

Stacking-dependent interlayer phonons in 3R and 2H MoS ₂
journal, February 2019

Rashba splitting in bilayer transition metal dichalcogenides controlled by electronic ferroelectricity
journal, October 2019

Band-edges and band-gap in few-layered transition metal dichalcogenides
journal, May 2018

Controlled Vapor Growth and Nonlinear Optical Applications of Large-Area 3R Phase WS ₂ and WSe ₂ Atomic Layers
journal, January 2019

Step-like band alignment and stacking-dependent band splitting in trilayer TMD heterostructures
journal, January 2018

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
journal, June 2018

Healing of Planar Defects in 2D Materials via Grain Boundary Sliding
journal, February 2019

Stacking change in MoS2 bilayers induced by interstitial Mo impurities
journal, February 2018

Thickness and Stacking Sequence Determination of Exfoliated Dichalcogenides (1T-TaS ₂ , 2H-MoS ₂ ) Using Scanning Transmission Electron Microscopy
journal, August 2018

Dependence of Raman and absorption spectra of stacked bilayer MoS_2 on the stacking orientation
journal, January 2016

Analyzing the microstructure and related properties of 2D materials by transmission electron microscopy
journal, November 2019

Davydov splitting and polytypism in few-layer MoS ₂
journal, October 2018

Atomic‐Scale Fabrication of In‐Plane Heterojunctions of Few‐Layer MoS ₂ via In Situ Scanning Transmission Electron Microscopy
journal, December 2019

Giant Valley Coherence at Room Temperature in 3R WS ₂ with Broken Inversion Symmetry
journal, October 2019

Hybrid Three-Dimensional Spiral WSe ₂ Plasmonic Structures for Highly Efficient Second-Order Nonlinear Parametric Processes
journal, December 2018

Stacking-controllable interlayer coupling and symmetric configuration of multilayered MoS2
journal, February 2018

Facile Synthesis of Single Crystal PtSe ₂ Nanosheets for Nanoscale Electronics
journal, October 2016

Temperature-dependent layer breathing modes in two-dimensional materials
journal, April 2018

Intrinsic Van Der Waals Magnetic Materials from Bulk to the 2D Limit: New Frontiers of Spintronics
journal, May 2019

Signature of Hanle precession in trilayer ${MoS}_{2}$ : Theory and experiment
journal, May 2017

Orientation dependent interlayer stacking structure in bilayer MoS ₂ domains
journal, January 2017

Direct bilayer growth: a new growth principle for a novel WSe ₂ homo-junction and bilayer WSe ₂ growth
journal, January 2020

Photoluminescence Quenching and SERS in Tri-layer MoS2 Flakes
journal, June 2019

Interlayer coupling in two-dimensional semiconductor materials
journal, August 2018

Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS ₂
journal, January 2018

Phase evolution of lithium intercalation dynamics in 2H-MoS ₂
journal, January 2017

Effect of layer and stacking sequence in simultaneously grown 2H and 3R WS ₂ atomic layers
journal, June 2019

Transition metal dichalcogenides bilayer single crystals by reverse-flow chemical vapor epitaxy
journal, February 2019

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
text, January 2018

Robust Sample Preparation of Large-Area In- and Out-of-Plane Cross Sections of Layered Materials with Ultramicrotomy
journal, March 2020

Transition metal dichalcogenides bilayer single crystals by reverse-flow chemical vapor epitaxy
journal, February 2019

Hybrid Three-Dimensional Spiral WSe ₂ Plasmonic Structures for Highly Efficient Second-Order Nonlinear Parametric Processes
journal, December 2018