Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS2

Bohayra Mortazavi, Romain Quey, Alireza Ostadhossein, Aurelien Villani, Nicolas Moulin, Adri C T van Duin, Timon Rabczuk

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Transition metal dichalcogenides (TMDs) represent a large family of high-quality 2D materials with attractive electronic, thermal, chemical and mechanical properties. Chemical vapor deposition (CVD) technique is currently the most reliable route to synthesis few-atomic layer thick and large-scale TMDs films. However, the effects of grain boundaries formed during the CVD method on the properties of TMDs nanomembranes have remained less explored. In this study, we therefore aim to investigate the thermal conduction along polycrystalline molybdenum disulfide (MoS2) as the representative member of TMDs nanomembranes family. This goal was achieved by developing a combined atomistic-continuum multiscale method. In the proposed approach, reactive molecular dynamics simulations were carried out to assess thermal contact conductance of diverse grain boundaries with various defects configurations. The effective thermal conductivity along the CVD grown polycrystalline and single-layer MoS2 was finally acquired by conducting finite element modeling. Insight provided by this investigation can be useful to evaluate the effective thermal transport along a wide variety of 2D materials and structures.

Original languageEnglish
Pages (from-to)67-76
Number of pages10
JournalApplied Materials Today
Volume7
DOIs
Publication statusPublished - 2017 Jun 1
Externally publishedYes

Fingerprint

Transition metals
Chemical vapor deposition
Grain boundaries
Electronic properties
Chemical properties
Molybdenum
Molecular dynamics
Thermal conductivity
Thermodynamic properties
Mechanical properties
Defects
Hot Temperature
Computer simulation

Keywords

  • 2D materials
  • Molybdenum disulfide
  • Polycrystalline films
  • Thermal transport
  • Transition metal dichalcogenides

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS2 . / Mortazavi, Bohayra; Quey, Romain; Ostadhossein, Alireza; Villani, Aurelien; Moulin, Nicolas; van Duin, Adri C T; Rabczuk, Timon.

In: Applied Materials Today, Vol. 7, 01.06.2017, p. 67-76.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Quey, Romain ; Ostadhossein, Alireza ; Villani, Aurelien ; Moulin, Nicolas ; van Duin, Adri C T ; Rabczuk, Timon. / Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS2 In: Applied Materials Today. 2017 ; Vol. 7. pp. 67-76.
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