Thermal transport across grain boundaries in polycrystalline silicene: a multiscale modeling
arXiv:1901.00639 · doi:10.1038/s41598-019-42187-w
Abstract
During the fabrication process of large scale silicene through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their thermal properties. In the present study, the thermal transport along polycrystalline silicene was evaluated by performing a multiscale method. Non-equilibrium molecular dynamics simulations (NEMD) was carried out to assess the interfacial thermal resistance of various constructed grain boundaries in silicene as well as to examine the effects of tensile strain and the mean temperature on the interfacial thermal resistance. In the following stage, the effective thermal conductivity of polycrystalline silicene was investigated considering the effects of grain size and tensile strain. Our results indicate that the average values of Kapitza conductance at grain boundaries at room temperature were estimated nearly 2.56*10^9 W/m2K and 2.46*10^9 W/m2K through utilizing Tersoff and Stillinger-Weber interatomic potentials, respectively. Also, in spite of the mean temperature whose increment does not change Kapitza resistance, the interfacial thermal resistance can be controlled by applying strain. Furthermore, it was found that, by tuning the grain size of polycrystalline silicene, its thermal conductivity can be modulated up to one order of magnitude.
arXiv comment24 pages, 11 figures
References in corpus (11)
- Electric Field Effect in Atomically Thin Carbon Films
- Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
- Vapor Phase Growth and Grain Boundary Structure of Molybdenum Disulfide Atomic Layers
- Epitaxial Growth of Two-Dimensional Stanene
- Epitaxial Growth of a Silicene Sheet
- Topological Defects in Graphene: Dislocations and Grain Boundaries
- Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation
- Stability and electronic properties of two-dimensional silicene and germanene on graphene
- Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modelling for MoS2
- Thermal transport in silicene nanotubes: Effects of length, grain boundary and strain
- Phononic thermal conductivity in silicene: the role of vacancy defects and boundary scattering
Cited by in corpus (5)
- Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation
- Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study
- Vacancy tuned thermoelectric properties and high spin filtering performance in graphene/silicene heterostructures
- Thermal rectification and interface thermal resistance in hybrid pillared-graphene and graphene: A molecular dynamics approach
- Pure spin current and negative differential electric resistance in hybrid systems