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 journalArticlepeer-review

    39 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

    Bibliographical note

    Publisher Copyright:
    © 2017 Elsevier Ltd

    Keywords

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

    ASJC Scopus subject areas

    • General Materials Science

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