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Title: First principles study on 2H–1T' transition in MoS 2 with copper

Abstract

In this paper, the electronic properties of MoS 2 are strongly controlled by the structure, providing a route to their modulation. We report, based on first principles calculations, that the adsorption of metal atom Cu on the surface can induce the phase transition of MoS 2 from the semiconducting 2H to the metallic 1T' phase. Cu adsorption results in effective n-type doping of MoS 2 by charge transfer from Cu in the case of the 1T' phase. This is distinct from the behavior in the 2H phase, where Cu does not donate any charge, and it is also distinct from alkali metal adsorption, where charge is donated to both 2H and 1T' MoS 2. Charge donation to the 1T' phase by Cu stabilizes it with respect to the 2H structure and importantly, it also reduces the energy barrier between the 2H and 1T' structures. This difference reflects the higher electronegativity of Cu, which also indicates that Cu-modified MoS 2 can be expected to be less chemically reactive than MoS 2 with alkali metal adatoms. The main atomic mechanism of the structural transition is the gliding of S atoms on the upper surface. Finally, we report the energetics of the 2Hmore » to 1T' transition with several other adatoms, Ag, Au, Ni, Pt and Pd, but none of them are as effective as Cu in inducing the transition.« less

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Jilin Univ., Changchun (China)
  2. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1480052
Alternate Identifier(s):
OSTI ID: 1477895
Grant/Contract Number:  
SC0014607; SC00014607
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 42; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; phase transformation; first principles calculations; monolayer MoS2; energy barrier

Citation Formats

Huang, H. H., Fan, Xiaofeng, Singh, David J., and Zheng, W. T. First principles study on 2H–1T' transition in MoS2 with copper. United States: N. p., 2018. Web. doi:10.1039/c8cp05445b.
Huang, H. H., Fan, Xiaofeng, Singh, David J., & Zheng, W. T. First principles study on 2H–1T' transition in MoS2 with copper. United States. doi:10.1039/c8cp05445b.
Huang, H. H., Fan, Xiaofeng, Singh, David J., and Zheng, W. T. Tue . "First principles study on 2H–1T' transition in MoS2 with copper". United States. doi:10.1039/c8cp05445b. https://www.osti.gov/servlets/purl/1480052.
@article{osti_1480052,
title = {First principles study on 2H–1T' transition in MoS2 with copper},
author = {Huang, H. H. and Fan, Xiaofeng and Singh, David J. and Zheng, W. T.},
abstractNote = {In this paper, the electronic properties of MoS2 are strongly controlled by the structure, providing a route to their modulation. We report, based on first principles calculations, that the adsorption of metal atom Cu on the surface can induce the phase transition of MoS2 from the semiconducting 2H to the metallic 1T' phase. Cu adsorption results in effective n-type doping of MoS2 by charge transfer from Cu in the case of the 1T' phase. This is distinct from the behavior in the 2H phase, where Cu does not donate any charge, and it is also distinct from alkali metal adsorption, where charge is donated to both 2H and 1T' MoS2. Charge donation to the 1T' phase by Cu stabilizes it with respect to the 2H structure and importantly, it also reduces the energy barrier between the 2H and 1T' structures. This difference reflects the higher electronegativity of Cu, which also indicates that Cu-modified MoS2 can be expected to be less chemically reactive than MoS2 with alkali metal adatoms. The main atomic mechanism of the structural transition is the gliding of S atoms on the upper surface. Finally, we report the energetics of the 2H to 1T' transition with several other adatoms, Ag, Au, Ni, Pt and Pd, but none of them are as effective as Cu in inducing the transition.},
doi = {10.1039/c8cp05445b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 42,
volume = 20,
place = {United States},
year = {2018},
month = {10}
}

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Works referenced in this record:

Structural phase transition in monolayer MoTe2 driven by electrostatic doping
journal, October 2017


Liquid Exfoliation of Layered Materials
journal, June 2013

  • Nicolosi, V.; Chhowalla, M.; Kanatzidis, M. G.
  • Science, Vol. 340, Issue 6139, p. 1226419
  • DOI: 10.1126/science.1226419

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

Two-Dimensional Transition Metal Dichalcogenide Alloys: Stability and Electronic Properties
journal, November 2012

  • Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 23, p. 3652-3656
  • DOI: 10.1021/jz301673x

In-plane Schottky-barrier field-effect transistors based on 1 T /2 H heterojunctions of transition-metal dichalcogenides
journal, October 2017


First principles investigation of copper and silver intercalated molybdenum disulfide
journal, February 2017

  • Guzman, D. M.; Onofrio, N.; Strachan, A.
  • Journal of Applied Physics, Vol. 121, Issue 5
  • DOI: 10.1063/1.4975035

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

Band Structures of Transition-Metal-Dichalcogenide Layer Compounds
journal, October 1973


Raman study and lattice dynamics of single molecular layers of MoS 2
journal, August 1991


Structural Phase Stability Control of Monolayer MoTe 2 with Adsorbed Atoms and Molecules
journal, September 2015


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


Electronic excitation-induced semiconductor-to-metal transition in monolayer MoTe 2
journal, September 2016


Few-Layer MoS 2 : A Promising Layered Semiconductor
journal, April 2014


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

  • Lin, Yung-Chang; Dumcenco, Dumitru O.; Huang, Ying-Sheng
  • Nature Nanotechnology, Vol. 9, Issue 5
  • DOI: 10.1038/nnano.2014.64

Electronic structure and crystallography of MoTe 2 and WTe 2
journal, December 1987


Effect of Single-Layer MoS 2 on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles
journal, March 2017

  • Rawal, Takat B.; Le, Duy; Rahman, Talat S.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 13
  • DOI: 10.1021/acs.jpcc.7b00036

Li-intercalation and exfoliation of WS2
journal, June 1996


Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides
journal, January 2014

  • Jariwala, Deep; Sangwan, Vinod K.; Lauhon, Lincoln J.
  • ACS Nano, Vol. 8, Issue 2
  • DOI: 10.1021/nn500064s

Structural and electronic phase transitions in ferromagnetic monolayer VS 2 induced by charge doping
journal, May 2017


Coherent Atomic and Electronic Heterostructures of Single-Layer MoS2
journal, July 2012

  • Eda, Goki; Fujita, Takeshi; Yamaguchi, Hisato
  • ACS Nano, Vol. 6, Issue 8, p. 7311-7317
  • DOI: 10.1021/nn302422x

Structures and Phase Transition of a MoS 2 Monolayer
journal, January 2014

  • Kan, M.; Wang, J. Y.; Li, X. W.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 3
  • DOI: 10.1021/jp4076355

Alkali metal intercalates of molybdenum disulfide
journal, January 1973

  • Somoano, R. B.; Hadek, V.; Rembaum, A.
  • The Journal of Chemical Physics, Vol. 58, Issue 2
  • DOI: 10.1063/1.1679256

Room Temperature Semiconductor–Metal Transition of MoTe 2 Thin Films Engineered by Strain
journal, December 2015


Controlling phase transition for single-layer MTe 2 (M = Mo and W): modulation of the potential barrier under strain
journal, January 2016

  • Huang, H. H.; Fan, Xiaofeng; Singh, David J.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 5
  • DOI: 10.1039/C5CP06706E

Controllable Growth and Transfer of Monolayer MoS 2 on Au Foils and Its Potential Application in Hydrogen Evolution Reaction
journal, September 2014

  • Shi, Jianping; Ma, Donglin; Han, Gao-Feng
  • ACS Nano, Vol. 8, Issue 10
  • DOI: 10.1021/nn503211t

The Electronic Properties of Single-Layer and Multilayer MoS 2 under High Pressure
journal, May 2015

  • Fan, Xiaofeng; Chang, C. -H.; Zheng, W. T.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 19
  • DOI: 10.1021/acs.jpcc.5b00317

Charge Mediated Semiconducting-to-Metallic Phase Transition in Molybdenum Disulfide Monolayer and Hydrogen Evolution Reaction in New 1T′ Phase
journal, June 2015

  • Gao, Guoping; Jiao, Yan; Ma, Fengxian
  • The Journal of Physical Chemistry C, Vol. 119, Issue 23
  • DOI: 10.1021/acs.jpcc.5b04658

Atomic Structure and Dynamics of Single Platinum Atom Interactions with Monolayer MoS 2
journal, February 2017


Plasmonic Hot Electron Induced Structural Phase Transition in a MoS 2 Monolayer
journal, August 2014


The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS 2 monolayer: a first-principles study
journal, January 2017

  • Wu, Ping; Yin, Naiqiang; Li, Peng
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 31
  • DOI: 10.1039/C7CP04021K

New high-pressure phases of MoSe 2 and MoTe 2
journal, February 2017


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

  • Cao, Ting; Wang, Gang; Han, Wenpeng
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1882

Highly efficient gate-tunable photocurrent generation in vertical heterostructures of layered materials
journal, October 2013


Single-layer MoS2 transistors
journal, January 2011

  • Radisavljevic, B.; Radenovic, A.; Brivio, J.
  • Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
  • DOI: 10.1038/nnano.2010.279

High-Performance Single Layered WSe2 p-FETs with Chemically Doped Contacts
journal, June 2012

  • Fang, Hui; Chuang, Steven; Chang, Ting Chia
  • Nano Letters, Vol. 12, Issue 7, p. 3788-3792
  • DOI: 10.1021/nl301702r

Photoluminescence from Chemically Exfoliated MoS2
journal, December 2011

  • Eda, Goki; Yamaguchi, Hisato; Voiry, Damien
  • Nano Letters, Vol. 11, Issue 12, p. 5111-5116
  • DOI: 10.1021/nl201874w

Properties of Individual Dopant Atoms in Single-Layer MoS 2 : Atomic Structure, Migration, and Enhanced Reactivity
journal, February 2014

  • Lin, Yung-Chang; Dumcenco, Dumitru O.; Komsa, Hannu-Pekka
  • Advanced Materials, Vol. 26, Issue 18
  • DOI: 10.1002/adma.201304985