Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2

Wu, Yecun; Wang, Jingyang; Li, Yanbin; Zhou, Jiawei; Wang, Bai Yang; Yang, Ankun; Wang, Lin-Wang; Hwang, Harold Y.; Cui, Yi

doi:10.1038/s41467-022-30516-z

Title: Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2

Abstract

AbstractLithium intercalation of MoS2 is generally believed to introduce a phase transition from H phase (semiconducting) to T phase (metallic). However, during the intercalation process, a spatially sharp boundary is usually formed between the fully intercalated T phase MoS2 and non-intercalated H phase MoS2. The intermediate state, i.e., lightly intercalated H phase MoS2 without a phase transition, is difficult to investigate by optical-microscope-based spectroscopy due to the narrow size. Here, we report the stabilization of the intermediate state across the whole flake of twisted bilayer MoS2. The twisted bilayer system allows the lithium to intercalate from the top surface and enables fast Li-ion diffusion by the reduced interlayer interaction. The E2g Raman mode of the intermediate state shows a peak splitting behavior. Our simulation results indicate that the intermediate state is stabilized by lithium-induced symmetry breaking of the H phase MoS2. Our results provide an insight into the non-uniform intercalation during battery charging and discharging, and also open a new opportunity to modulate the properties of twisted 2D systems with guest species doping in the Moiré structures.

Authors:

; Wang, Jingyang; Li, Yanbin;

;

; Yang, Ankun;

;

Publication Date:: Mon May 30 00:00:00 EDT 2022

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Org.:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)

OSTI Identifier:: 1870342

Alternate Identifier(s):: OSTI ID: 1877897; OSTI ID: 1880277

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

Resource Type:: Published Article

Journal Name:: Nature Communications

Additional Journal Information:: Journal Name: Nature Communications Journal Volume: 13 Journal Issue: 1; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Wu, Yecun, Wang, Jingyang, Li, Yanbin, Zhou, Jiawei, Wang, Bai Yang, Yang, Ankun, Wang, Lin-Wang, Hwang, Harold Y., and Cui, Yi. Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2.  United Kingdom: N. p., 2022. 
Web.  doi:10.1038/s41467-022-30516-z.

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                    Wu, Yecun, Wang, Jingyang, Li, Yanbin, Zhou, Jiawei, Wang, Bai Yang, Yang, Ankun, Wang, Lin-Wang, Hwang, Harold Y., & Cui, Yi. Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2.  United Kingdom.  https://doi.org/10.1038/s41467-022-30516-z

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                    Wu, Yecun, Wang, Jingyang, Li, Yanbin, Zhou, Jiawei, Wang, Bai Yang, Yang, Ankun, Wang, Lin-Wang, Hwang, Harold Y., and Cui, Yi. Mon .  
"Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2".  United Kingdom.  https://doi.org/10.1038/s41467-022-30516-z.

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@article{osti_1870342,

  title        = {Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2},

  author       = {Wu, Yecun and Wang, Jingyang and Li, Yanbin and Zhou, Jiawei and Wang, Bai Yang and Yang, Ankun and Wang, Lin-Wang and Hwang, Harold Y. and Cui, Yi},

  abstractNote = {AbstractLithium intercalation of MoS2 is generally believed to introduce a phase transition from H phase (semiconducting) to T phase (metallic). However, during the intercalation process, a spatially sharp boundary is usually formed between the fully intercalated T phase MoS2 and non-intercalated H phase MoS2. The intermediate state, i.e., lightly intercalated H phase MoS2 without a phase transition, is difficult to investigate by optical-microscope-based spectroscopy due to the narrow size. Here, we report the stabilization of the intermediate state across the whole flake of twisted bilayer MoS2. The twisted bilayer system allows the lithium to intercalate from the top surface and enables fast Li-ion diffusion by the reduced interlayer interaction. The E2g Raman mode of the intermediate state shows a peak splitting behavior. Our simulation results indicate that the intermediate state is stabilized by lithium-induced symmetry breaking of the H phase MoS2. Our results provide an insight into the non-uniform intercalation during battery charging and discharging, and also open a new opportunity to modulate the properties of twisted 2D systems with guest species doping in the Moiré structures.},

  doi          = {10.1038/s41467-022-30516-z},

  journal      = {Nature Communications},

  number       = 1,

  volume       = 13,

  place        = {United Kingdom},

  year         = {Mon May 30 00:00:00 EDT 2022},

  month        = {Mon May 30 00:00:00 EDT 2022}

}

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Title: Observation of an intermediate state during lithium intercalation of twisted bilayer MoS2

Abstract

Citation Formats

In situ electron microscopic observation of electrochemical Li-intercalation into MoS2 journal, December 2020

Challenges for Rechargeable Li Batteries journal, February 2010

Lithium intercalation via -Butyllithium of the layered transition metal dichalcogenides journal, April 1975

In situ Raman study of lithium-ion intercalation into microcrystalline graphite journal, January 2014

Li Intercalation in MoS 2 : In Situ Observation of Its Dynamics and Tuning Optical and Electrical Properties journal, September 2015

Physics and chemistry of MoS2 intercalation compounds journal, December 1977

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

Tuning two-dimensional nanomaterials by intercalation: materials, properties and applications journal, January 2016

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Argon Plasma Induced Phase Transition in Monolayer MoS 2 journal, July 2017

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

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

Pseudopotentials periodic table: From H to Pu journal, December 2014

Phase Transition of MoS 2 Bilayer Structures journal, February 2016

Challenges and opportunities towards fast-charging battery materials journal, June 2019

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

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Electronic band structure of the layer-type crystal 2HMoS2 journal, June 1972

A Two-Dimensional MoS 2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA) journal, September 2019

In Situ Visualization of Lithium Ion Intercalation into MoS 2 Single Crystals using Differential Optical Microscopy with Atomic Layer Resolution journal, March 2016

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Two-Dimensional Material-Based Heterostructures for Rechargeable Batteries journal, January 2021

Study on lithium intercalation into MoS2 journal, December 1992

Structural semiconductor-to-semimetal phase transition in two-dimensional materials induced by electrostatic gating journal, February 2016

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Probing the Interlayer Coupling of Twisted Bilayer MoS 2 Using Photoluminescence Spectroscopy journal, September 2014

Intercalation chemistry of molybdenum disulfide journal, January 2002

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides journal, November 2012

Atomic Mechanism of Dynamic Electrochemical Lithiation Processes of MoS 2 Nanosheets journal, April 2014

2D transition metal dichalcogenides journal, June 2017

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Reversible and selective ion intercalation through the top surface of few-layer MoS2 journal, December 2018

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal, January 2014

Atomic reconstruction in twisted bilayers of transition metal dichalcogenides journal, May 2020

Electrochemical tuning of vertically aligned MoS2 nanofilms and its application in improving hydrogen evolution reaction journal, November 2013

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

Ion exchange in atomically thin clays and micas journal, August 2021

A library of atomically thin metal chalcogenides journal, April 2018

1T-MoS 2 , a new metallic modification of molybdenum disulfide journal, January 1992

Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle journal, February 2017

Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy journal, October 2017

Structure of single-molecular-layer MoS 2 journal, May 1991

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In situ electron microscopic observation of electrochemical Li-intercalation into MoS2
journal, December 2020

Challenges for Rechargeable Li Batteries
journal, February 2010

Lithium intercalation via -Butyllithium of the layered transition metal dichalcogenides
journal, April 1975

In situ Raman study of lithium-ion intercalation into microcrystalline graphite
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Physics and chemistry of MoS2 intercalation compounds
journal, December 1977

Unconventional superconductivity in magic-angle graphene superlattices
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Tuning two-dimensional nanomaterials by intercalation: materials, properties and applications
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Structural destabilization induced by lithium intercalation in MoS ₂ and related compounds
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Intercalation in two-dimensional transition metal chalcogenides
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Intercalation behaviour of Li and Na into 3-layer and multilayer MoS2 flakes
journal, January 2020

Moiré Phonons in Twisted Bilayer MoS ₂
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Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

Pseudopotentials periodic table: From H to Pu
journal, December 2014

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Challenges and opportunities towards fast-charging battery materials
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Evolution of interlayer coupling in twisted molybdenum disulfide bilayers
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Electronic band structure of the layer-type crystal 2HMoS2
journal, June 1972

A Two-Dimensional MoS 2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA)
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In Situ Visualization of Lithium Ion Intercalation into MoS ₂ Single Crystals using Differential Optical Microscopy with Atomic Layer Resolution
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Study on lithium intercalation into MoS2
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Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Probing the Interlayer Coupling of Twisted Bilayer MoS ₂ Using Photoluminescence Spectroscopy
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Reversible and selective ion intercalation through the top surface of few-layer MoS2
journal, December 2018

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
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Atomic reconstruction in twisted bilayers of transition metal dichalcogenides
journal, May 2020

Electrochemical tuning of vertically aligned MoS2 nanofilms and its application in improving hydrogen evolution reaction
journal, November 2013

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

Ion exchange in atomically thin clays and micas
journal, August 2021

A library of atomically thin metal chalcogenides
journal, April 2018

1T-MoS ₂ , a new metallic modification of molybdenum disulfide
journal, January 1992

Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle
journal, February 2017

Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy
journal, October 2017

Structure of single-molecular-layer ${MoS}_{2}$
journal, May 1991

Metallic 1T phase MoS2 nanosheets as supercapacitor electrode materials
journal, March 2015