Thermal Boundary Conductance of Two-Dimensional $Mo{S}_2$ Interfaces

Abstract

Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of $Mo{S}_2$ as well as the thermal boundary conductance (TBC) between one to five layers of $Mo{S}_2$ with amorphous $Si{O}_2$ and between single-layer $Mo{S}_2$ and crystalline $AlN$. The results of all calculations are compared to existing experimental data. In general, the TBC of such 2D interfaces is low, below ~20 $MW{m}^{-2}{K}^{-1}$, due to the weak van der Waals (vdW) coupling and mismatch of phonon density of states (PDOS) between materials. However, the TBC increases with vdW coupling strength, with temperature, and with the number of $Mo{S}_2$ layers (which introduce additional phonon modes). These findings suggest that the TBC of 2D materials is tunable by modulating their interface interaction, the number of layers, and finding a PDOS-matched substrate, with important implications for future energy-efficient 2D electronics, photonics, and thermoelectrics.

arXiv comment16 Pages, 4 figures, Supplemental info

References in corpus (15)

• Phonons in single and few-layer MoS2 and WS2
• Energy Dissipation and Transport in Nanoscale Devices
• Molecular Dynamics Simulations of Single-Layer Molybdenum Disulphide (MoS2): Stillinger-Weber Parametrization, Mechanical Properties, and Thermal Conductivity
• Heat Conduction across Monolayer and Few-Layer Graphenes
• Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity
• Molecular Dynamics Simulation of Thermal Boundary Conductance Between Carbon Nanotubes and SiO2
• Energy Dissipation in Monolayer MoS${}_2$ Electronics
• Temperature Dependent Thermal Boundary Conductance of Monolayer MoS${}_2$ by Raman Thermometry
• S2DS: Physics-Based Compact Model for Circuit Simulation of Two-Dimensional Semiconductor Devices Including Non-Idealities
• Role of Joule Heating on Current Saturation and Transient Behavior of Graphene Transistors
• Thermal Transport in MoS${}_2$ from Molecular Dynamics using Different Empirical Potentials
• Theory of substrate-directed heat dissipation for single-layer graphene and other two-dimensional crystals
• Thickness-dependent Kapitza resistance in multilayered graphene and other two-dimensional crystals
• Thermal boundary resistance from transient nanocalorimetry: a multiscale modeling approach
• Size Dependence and Ballistic Limits of Thermal Transport in Anisotropic Layered Two-Dimensional Materials

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• High Current Density in Monolayer MoS${}_2$ Doped by AlO${}_x$
• Reduced Thermal Conductivity of Supported and Encased Monolayer and Bilayer MoS${}_2$
• Engineering thermal transport across layered graphene-MoS2 superlattices
• Flattening van der Waals heterostructure interfaces by local thermal treatment
• Machine learning enables robust prediction of thermal boundary conductance of 2D substrate interfaces
• Ultrashort Pulse Laser Annealing of Amorphous Atomic Layer Deposited MoS${}_2$ Films
• Gate-tunable cross-plane heat dissipation in single-layer transition metal dichalcogenides
• Theoretical analysis of thermal boundary conductance of MoS2-SiO2 and WS2-SiO2 interface
• Substrate-Dependence of Monolayer MoS${}_2$ Thermal Conductivity and Thermal Boundary Conductance