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author:

Li, M. (Li, M..) [1] | Wan, Y. (Wan, Y..) [2] | Tu, L. (Tu, L..) [3] | Yang, Y. (Yang, Y..) [4] | Lou, J. (Lou, J..) [5]

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Scopus

Abstract:

Structural defects in monolayer molybdenum disulfide (MoS2) have significant influence on the electric, optical, thermal, chemical, and mechanical properties of the material. Among all the types of structural defects of the chemical vapor phase-grown monolayer MoS2, the VMoS3 point defect (a vacancy complex of Mo and three nearby S atoms) is another type of defect preferentially generated by the extended electron irradiation. Here, using the classical molecular dynamics simulation with reactive empirical bond-order (REBO) potential, we first investigate the effect of VMoS3 point defects on the elastic properties of monolayer MoS2 sheets. Under the constrained uniaxial tensile test, the elastic properties of monolayer MoS2 sheets containing VMoS3 vacancies with defect fraction varying from 0.01 to 0.1 are obtained based on the plane anisotropic constitutive relations of the material. It is found that the increase of VMoS3 vacancy concentration leads to the noticeable decrease in the elastic modulus but has a slight effect on Poisson’s ratio. The maximum decrease of the elastic modulus is up to 25 %. Increasing the ambient temperature from 10 K to 500 K has trivial influences on the elastic modulus and Poisson’s ratio for the monolayer MoS2 without defect and with 5 % VMoS3 vacancies. However, an anomalous parabolic relationship between the elastic modulus and the temperature is found in the monolayer MoS2 containing 0.1 % VMoS3 vacancy, bringing a crucial and fundamental issue to the application of monolayer MoS2 with defects. © 2016, Li et al.

Keyword:

Molecular dynamics simulation; Molybdenum disulfide; Point defects; REBO potential; Young’s modulus

Community:

  • [ 1 ] [Li, M.]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350116, China
  • [ 2 ] [Li, M.]Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, United States
  • [ 3 ] [Wan, Y.]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350116, China
  • [ 4 ] [Tu, L.]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350116, China
  • [ 5 ] [Yang, Y.]Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, United States
  • [ 6 ] [Lou, J.]Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, United States

Reprint 's Address:

  • [Li, M.]School of Mechanical Engineering and Automation, Fuzhou UniversityChina

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Source :

Nanoscale Research Letters

ISSN: 1931-7573

Year: 2016

Issue: 1

Volume: 11

2 . 8 3 3

JCR@2016

5 . 5 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 34

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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