MoS2-graphene in-plane contact for high interfacial thermal conduction

Abstract

Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based electronic devices. To address this challenge, we design the interfaces between MoS2 and graphene by fully utilizing graphene, a 2D material with an ultra-high thermal conduction. We first perform ab initio atomistic simulations to understand the bonding nature and structure stability of the interfaces. Our results show that the designed interfaces, which are found to be connected together by strong covalent bonds between Mo and C atoms, are energetically stable. We then perform molecular dynamics simulations to investigate the interfacial thermal conductance. It is found surprisingly that the interface thermal conductance is high, comparable to that of graphene-metal covalent-bonded interfaces. Importantly, each interfacial Mo-C bond serves as an independent thermal channel, enabling the modulation of interfacial thermal conductance by controlling Mo vacancy concentration at the interface. The present work provides a viable route for heat management in MoS2 based electronic devices.

arXiv comment19 pages. 7 figures

References in corpus (11)

• Van der Waals heterostructures
• Dimensional crossover of thermal transport in few-layer graphene materials
• Temperature Dependent Raman Studies and Thermal Conductivity of Few Layer MoS2
• Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
• Lattice Vibrational Modes and Phonon Thermal Conductivity of Monolayer MoS2
• Towards barrier free contact to MoS2 using graphene electrodes
• Anomalous Size Dependence of the Thermal Conductivity of Graphene Ribbons
• Intrinsic anisotropy of thermal conductance in graphene nanoribbons
• Thermal Contact Resistance Across Nanoscale Silicon Dioxide and Silicon Interface
• First-Principles Calculation of Thermal Transport in the Metal/Graphene System
• Orientation Dependent Thermal Conductance in Single-Layer MoS2

Cited by in corpus (4)

• Van der Waals stacked multilayer in-plane graphene/hexagonal boron nitride heterostructure: its interfacial thermal transport properties
• Universal Scaling Laws in Schottky Heterostructures Based on Two-Dimensional Materials
• General Theories and Features for Interfacial Thermal Transport
• Electronic Transport and Thermopower in 2D and 3D Heterostructures--A Theory Perspective