Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

doi:10.1038/ncomms8312

Title: Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

Abstract

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. We systematically investigated the pressurized behavior of MoSe₂ up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe₂ evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS₂. Thus, the role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe₂ possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy variable optoelectronics applications in pressurized transition-metal dichalcogenides.

Authors:

Zhao, Zhao ^[1]; Zhang, Haijun ^[2]; Yuan, Hongtao ^[3]; Wang, Shibing ^[4]; Lin, Yu ^[1]; Zeng, Qiaoshi ^[5]; Xu, Gang ^[1]; Liu, Zhenxian ^[6]; Solanki, G. K. ^[7]; Patel, K. D. ^[7]; Cui, Yi ^[3]; Hwang, Harold Y. ^[3]; Mao, Wendy L. ^[3]

Stanford Univ., Stanford, CA (United States)
Stanford Univ., Stanford, CA (United States); Nanjing Univ., Nanjing (China)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
Carnegie Inst. of Washington, Argonne, IL (United States); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
Carnegie Inst. of Washington, Argonne, IL (United States)
Sardar Patel University, Gujarat (India)

Publication Date:: Fri Jun 19 00:00:00 EDT 2015

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Stanford Univ., CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1188813

Alternate Identifier(s):: OSTI ID: 1214795; OSTI ID: 1221893

Grant/Contract Number:: AC02-06CH11357; AC02-76SF00515; NA0001974; FG02-99ER45775; AC02-98CH10886

Resource Type:: Accepted Manuscript

Journal Name:: Nature Communications

Additional Journal Information:: Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: ENGLISH

Subject:: 36 MATERIALS SCIENCE; physical sciences; materials science; condensed matter; material science

Citation Formats


                    Zhao, Zhao, Zhang, Haijun, Yuan, Hongtao, Wang, Shibing, Lin, Yu, Zeng, Qiaoshi, Xu, Gang, Liu, Zhenxian, Solanki, G. K., Patel, K. D., Cui, Yi, Hwang, Harold Y., and Mao, Wendy L. Pressure induced metallization with absence of structural transition in layered molybdenum diselenide.  United States: N. p., 2015. 
Web.  doi:10.1038/ncomms8312.

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                    Zhao, Zhao, Zhang, Haijun, Yuan, Hongtao, Wang, Shibing, Lin, Yu, Zeng, Qiaoshi, Xu, Gang, Liu, Zhenxian, Solanki, G. K., Patel, K. D., Cui, Yi, Hwang, Harold Y., & Mao, Wendy L. Pressure induced metallization with absence of structural transition in layered molybdenum diselenide.  United States.  https://doi.org/10.1038/ncomms8312

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                    Zhao, Zhao, Zhang, Haijun, Yuan, Hongtao, Wang, Shibing, Lin, Yu, Zeng, Qiaoshi, Xu, Gang, Liu, Zhenxian, Solanki, G. K., Patel, K. D., Cui, Yi, Hwang, Harold Y., and Mao, Wendy L. Fri .  
"Pressure induced metallization with absence of structural transition in layered molybdenum diselenide".  United States.  https://doi.org/10.1038/ncomms8312.  https://www.osti.gov/servlets/purl/1188813.

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@article{osti_1188813,

  title        = {Pressure induced metallization with absence of structural transition in layered molybdenum diselenide},

  author       = {Zhao, Zhao and Zhang, Haijun and Yuan, Hongtao and Wang, Shibing and Lin, Yu and Zeng, Qiaoshi and Xu, Gang and Liu, Zhenxian and Solanki, G. K. and Patel, K. D. and Cui, Yi and Hwang, Harold Y. and Mao, Wendy L.},

  abstractNote = {Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. We systematically investigated the pressurized behavior of MoSe2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. Thus, the role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy variable optoelectronics applications in pressurized transition-metal dichalcogenides.},

  doi          = {10.1038/ncomms8312},

  journal      = {Nature Communications},

  number       = 8,

  volume       = 6,

  place        = {United States},

  year         = {Fri Jun 19 00:00:00 EDT 2015},

  month        = {Fri Jun 19 00:00:00 EDT 2015}

}

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Evidence of a pressure-induced metallization process in monoclinic VO$_2$
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Title: Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

Abstract

Citation Formats

Two-dimensional atomic crystals journal, July 2005

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

Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping journal, July 2012

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2 journal, October 2012

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

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

Controlling Ferromagnetic Easy Axis in a Layered MoS 2 Single Crystal journal, June 2013

Direct Measurement of the Thickness-Dependent Electronic Band Structure of MoS 2 Using Angle-Resolved Photoemission Spectroscopy journal, September 2013

Unconventional Quantum Hall Effect and Tunable Spin Hall Effect in Dirac Materials: Application to an Isolated MoS 2 Trilayer journal, February 2013

Exploring the Complex World of Two-Dimensional Ordering with Three Modes journal, July 2013

Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States journal, November 2013

Spin-Orbit Splitting in Single-Layer MoS 2 Revealed by Triply Resonant Raman Scattering journal, September 2013

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

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

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

Generation and electric control of spin–valley-coupled circular photogalvanic current in WSe2 journal, September 2014

Tunable band gaps in bilayer transition-metal dichalcogenides journal, November 2011

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- M X 2 semiconductors ( M = Mo, W; X = S, Se, Te) journal, January 2012

Strain tuning of optical emission energy and polarization in monolayer and bilayer MoS 2 journal, September 2013

Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS 2 Sheet journal, July 2013

On the mechanical behavior of WS2 nanotubes under axial tension and compression journal, January 2006

Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains journal, May 2012

Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides journal, August 2012

Effects of strain on band structure and effective masses in MoS 2 journal, December 2012

Strain effects on the spin-orbit-induced band structure splittings in monolayer MoS 2 and graphene journal, October 2013

Orbital analysis of electronic structure and phonon dispersion in MoS 2 , MoSe 2 , WS 2 , and WSe 2 monolayers under strain journal, November 2013

High-pressure phases of group-IV, III–V, and II–VI compounds journal, July 2003

Evidence of a Pressure-Induced Metallization Process in Monoclinic VO 2 journal, May 2007

High-pressure vibrational and optical study of Bi 2 Te 3 journal, September 2011

Trapping of three-dimensional electrons and transition to two-dimensional transport in the three-dimensional topological insulator Bi 2 Se 3 under high pressure journal, May 2012

X-ray diffraction study of molybdenum disulfide to 38.8GPa journal, September 2006

Resonant Raman scattering at exciton states tuned by pressure and temperature in 2 H -MoS 2 journal, May 2010

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide journal, May 2014

Pressure-Induced Metallization of Molybdenum Disulfide journal, July 2014

Structure change, layer sliding, and metallization in high-pressure MoS 2 journal, April 2013

X-ray diffraction study of molybdenum diselenide to 35.9GPa journal, September 2008

High-pressure Raman spectroscopy in the layered materials 2 H -Mo S 2 , 2 H -Mo Se 2 , and 2 H -Mo Te 2 journal, December 1982

High pressure effect on MoS2 and MoSe2 single crystals grown by CVT method journal, April 2004

Pressure-induced gap closing and metallization of Mo Se 2 and Mo Te 2 journal, July 2014

The crystal structure of MoSe2 journal, November 1963

The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties journal, May 1969

Electronic structure investigation of MoS 2 and MoSe 2 using angle-resolved photoemission spectroscopy and ab initio band structure studies journal, October 2012

Electronic structure of MoSe 2 , MoS 2 , and WSe 2 . I. Band-structure calculations and photoelectron spectroscopy journal, April 1987

High-pressure X-ray diffraction study of tungsten diselenide journal, September 2008

Pressure Induced Semiconductor-Semimetal Transition in WSe 2 journal, July 2010

Structural stability of WS 2 under high pressure journal, September 2014

Two-dimensional pressure-induced electronic topological transition in Bi 2 Te 3 journal, March 2011

Electronic topological transition and semiconductor-to-metal conversion of Bi 2 Te 3 under high pressure journal, July 2013

Lattice dynamics of Sb 2 Te 3 at high pressures journal, November 2011

Pressure-Induced Disordered Substitution Alloy in Sb 2 Te 3 journal, November 2011

Sharp Raman Anomalies and Broken Adiabaticity at a Pressure Induced Transition from Band to Topological Insulator in Sb 2 Se 3 journal, March 2013

Impurity level evolution and majority carrier-type inversion of Ag 2 S under extreme compression: Experimental and theoretical approaches journal, August 2013

Pressure-induced structural transitions and metallization in Ag 2 Te journal, July 2013

Tuning the crystal structure and electronic states of Ag 2 Se : Structural transitions and metallization under pressure journal, May 2014

Effect of doping MoSe2 single crystals with rhenium journal, April 1993

EXPGUI , a graphical user interface for GSAS journal, April 2001

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

Inhomogeneous Electron Gas journal, November 1964

Projector augmented-wave method journal, December 1994

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Inhomogeneous Electron Gas journal, March 1973

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides text, January 2012

Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping text, January 2012

Two Dimensional Atomic Crystals text, January 2005

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2 journal, October 2012

Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains journal, May 2012

Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS 2 Sheet journal, July 2013

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide journal, May 2014

Generation and electric control of spin–valley-coupled circular photogalvanic current in WSe2 journal, September 2014

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

Electronic structure investigation of MoS 2 and MoSe 2 using angle-resolved photoemission spectroscopy and ab initio band structure studies journal, October 2012

Diamond anvil cell and high-pressure physical investigations journal, January 1983

Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping text, January 2012

Exploring the complex world of two-dimensional ordering with three modes text, January 2013

Two-dimensional atomic crystals
journal, July 2005

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

Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping
journal, July 2012

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe₂ versus MoS₂
journal, October 2012

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

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

Controlling Ferromagnetic Easy Axis in a Layered ${MoS}_{2}$ Single Crystal
journal, June 2013

Direct Measurement of the Thickness-Dependent Electronic Band Structure of ${MoS}_{2}$ Using Angle-Resolved Photoemission Spectroscopy
journal, September 2013

Unconventional Quantum Hall Effect and Tunable Spin Hall Effect in Dirac Materials: Application to an Isolated ${MoS}_{2}$ Trilayer
journal, February 2013

Exploring the Complex World of Two-Dimensional Ordering with Three Modes
journal, July 2013

Optical Spectrum of ${MoS}_{2}$ : Many-Body Effects and Diversity of Exciton States
journal, November 2013

Spin-Orbit Splitting in Single-Layer ${MoS}_{2}$ Revealed by Triply Resonant Raman Scattering
journal, September 2013

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

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

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

Generation and electric control of spin–valley-coupled circular photogalvanic current in WSe2
journal, September 2014

Tunable band gaps in bilayer transition-metal dichalcogenides
journal, November 2011

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- $M X_{2}$ semiconductors ( $M$ $=$ Mo, W; $X$ $=$ S, Se, Te)
journal, January 2012

Strain tuning of optical emission energy and polarization in monolayer and bilayer MoS $_{2}$
journal, September 2013

Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS ₂ Sheet
journal, July 2013

On the mechanical behavior of WS2 nanotubes under axial tension and compression
journal, January 2006

Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains
journal, May 2012

Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides
journal, August 2012

Effects of strain on band structure and effective masses in MoS $_{2}$
journal, December 2012

Strain effects on the spin-orbit-induced band structure splittings in monolayer MoS $_{2}$ and graphene
journal, October 2013

Orbital analysis of electronic structure and phonon dispersion in MoS $_{2}$ , MoSe $_{2}$ , WS $_{2}$ , and WSe $_{2}$ monolayers under strain
journal, November 2013

High-pressure phases of group-IV, III–V, and II–VI compounds
journal, July 2003

Evidence of a Pressure-Induced Metallization Process in Monoclinic ${VO}_{2}$
journal, May 2007

High-pressure vibrational and optical study of Bi $_{2}$ Te $_{3}$
journal, September 2011

Trapping of three-dimensional electrons and transition to two-dimensional transport in the three-dimensional topological insulator Bi $_{2}$ Se $_{3}$ under high pressure
journal, May 2012

X-ray diffraction study of molybdenum disulfide to 38.8GPa
journal, September 2006

Resonant Raman scattering at exciton states tuned by pressure and temperature in $2 H {-MoS}_{2}$
journal, May 2010

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
journal, May 2014

Pressure-Induced Metallization of Molybdenum Disulfide
journal, July 2014

Structure change, layer sliding, and metallization in high-pressure MoS $_{2}$
journal, April 2013

X-ray diffraction study of molybdenum diselenide to 35.9GPa
journal, September 2008

High-pressure Raman spectroscopy in the layered materials $2 H$ -Mo $S_{2}$ , $2 H$ -Mo ${Se}_{2}$ , and $2 H$ -Mo ${Te}_{2}$
journal, December 1982

High pressure effect on MoS2 and MoSe2 single crystals grown by CVT method
journal, April 2004

Pressure-induced gap closing and metallization of $Mo {Se}_{2}$ and $Mo {Te}_{2}$
journal, July 2014

The crystal structure of MoSe₂
journal, November 1963

The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties
journal, May 1969

Electronic structure investigation of MoS ₂ and MoSe ₂ using angle-resolved photoemission spectroscopy and ab initio band structure studies
journal, October 2012

Electronic structure of ${MoSe}_{2}$ , ${MoS}_{2}$ , and ${WSe}_{2}$ . I. Band-structure calculations and photoelectron spectroscopy
journal, April 1987

High-pressure X-ray diffraction study of tungsten diselenide
journal, September 2008

Pressure Induced Semiconductor-Semimetal Transition in WSe ₂
journal, July 2010

Structural stability of WS ₂ under high pressure
journal, September 2014

Two-dimensional pressure-induced electronic topological transition in Bi $_{2}$ Te $_{3}$
journal, March 2011

Electronic topological transition and semiconductor-to-metal conversion of Bi ₂ Te ₃ under high pressure
journal, July 2013

Lattice dynamics of Sb $_{2}$ Te $_{3}$ at high pressures
journal, November 2011

Pressure-Induced Disordered Substitution Alloy in Sb ₂ Te ₃
journal, November 2011

Sharp Raman Anomalies and Broken Adiabaticity at a Pressure Induced Transition from Band to Topological Insulator in ${Sb}_{2} {Se}_{3}$
journal, March 2013

Impurity level evolution and majority carrier-type inversion of Ag ₂ S under extreme compression: Experimental and theoretical approaches
journal, August 2013

Pressure-induced structural transitions and metallization in Ag $_{2}$ Te
journal, July 2013

Tuning the crystal structure and electronic states of ${Ag}_{2} Se$ : Structural transitions and metallization under pressure
journal, May 2014

Effect of doping MoSe2 single crystals with rhenium
journal, April 1993

EXPGUI , a graphical user interface for GSAS
journal, April 2001

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Inhomogeneous Electron Gas
journal, November 1964

Projector augmented-wave method
journal, December 1994

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Inhomogeneous Electron Gas
journal, March 1973

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides
text, January 2012

Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
text, January 2012

Two Dimensional Atomic Crystals
text, January 2005

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe₂ versus MoS₂
journal, October 2012

Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains
journal, May 2012

Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS ₂ Sheet
journal, July 2013

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
journal, May 2014

Generation and electric control of spin–valley-coupled circular photogalvanic current in WSe2
journal, September 2014

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

Electronic structure investigation of MoS ₂ and MoSe ₂ using angle-resolved photoemission spectroscopy and ab initio band structure studies
journal, October 2012

Diamond anvil cell and high-pressure physical investigations
journal, January 1983

Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
text, January 2012

Exploring the complex world of two-dimensional ordering with three modes
text, January 2013

Strain effects on the spin-orbit induced band structure splittings in monolayer MoS2 and graphene
text, January 2013

Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
text, January 2014

Pressure-induced gap closing and metallization of MoSe$_{2}$ and MoTe$_{2}$
text, January 2016