Mechanical response of all-MoS2 single-layer heterostructures: A ReaxFF investigation

Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk, Adri C T Van Duin

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of single-layer heterostructures consisting of semiconducting (2H) and metallic (1T) MoS2 phases. Nonetheless, despite significant technological and scientific interest, there is currently limited information concerning the mechanical properties of these heterostructure systems. This investigation aims at extending our understanding of the mechanical properties of all-MoS2 single-layer structures at room temperature. This goal was achieved by performing extensive classical molecular dynamics simulations using a recently developed ReaxFF force field. We first studied the direction dependent mechanical properties of defect-free 2H and 1T phases. Our modelling results for pristine 2H MoS2 were found to be in good agreement with the experimental tests and first-principles theoretical predictions. We also discuss the mechanical response of 2H/1T single layer heterostructures. Our reactive molecular dynamics results suggest all-MoS2 heterostructures as suitable candidates for providing a strong and flexible material with tuneable electronic properties.

Original languageEnglish
Pages (from-to)23695-23701
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number34
DOIs
Publication statusPublished - 2016
Externally publishedYes

Fingerprint

Molecular Dynamics Simulation
Heterojunctions
Electronic properties
mechanical properties
electronics
Mechanical properties
molecular dynamics
molybdenum disulfides
Molecular dynamics
field theory (physics)
Temperature
tuning
fabrication
Tuning
defects
room temperature
predictions
Fabrication
Defects
Computer simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Mechanical response of all-MoS2 single-layer heterostructures : A ReaxFF investigation. / Mortazavi, Bohayra; Ostadhossein, Alireza; Rabczuk, Timon; Van Duin, Adri C T.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 34, 2016, p. 23695-23701.

Research output: Contribution to journalArticle

Mortazavi, B, Ostadhossein, A, Rabczuk, T & Van Duin, ACT 2016, 'Mechanical response of all-MoS2 single-layer heterostructures: A ReaxFF investigation', Physical Chemistry Chemical Physics, vol. 18, no. 34, pp. 23695-23701. https://doi.org/10.1039/c6cp03612k
Mortazavi, Bohayra ; Ostadhossein, Alireza ; Rabczuk, Timon ; Van Duin, Adri C T. / Mechanical response of all-MoS2 single-layer heterostructures : A ReaxFF investigation. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 34. pp. 23695-23701.
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