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Transition metal dichalcogenides (TMDs) represent a large family ofhigh-quality 2D materials with attractive electronic, thermal, chemical, andmechanical properties. Chemical vapour deposition (CVD) technique is currentlythe most reliable route to synthesis few-atomic layer thick and large-scaleTMDs films. However, the effects of grain boundaries formed during the CVDmethod on the properties of TMDs nanomembranes have remained less explored. Inthis study, we therefore aim to investigate the thermal conduction alongpolycrystalline molybdenum disulfide (MoS2) as the representative member ofTMDs nanomembranes family. This goal was achieved by developing a combinedatomistic-continuum multiscale method. In the proposed approach, reactivemolecular dynamics simulations were carried out to assess thermal contactconductance of diverse grain boundaries with various defects configurations.The effective thermal conductivity along the CVD grown polycrystalline andsingle-layer MoS2 was finally acquired by conducting finite element modelling.Insight provided by this investigation can be useful to evaluate the effectivethermal transport along a wide variety of 2D materials and structures.

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