Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures

Shuang Wu,Huaqing Xie,Zhixiong Guo,Jifen Wang

doi:10.3390/en13215851

Abstract

The thermal conductivity and interface thermal conductance of graphene stacked MoS2 (graphene/MoS2) van der Waals heterostructure were studied by the first principles and molecular dynamics (MD) simulations. Firstly, two different heterostructures were established and optimized by VASP. Subsequently, we obtained the thermal conductivity (K) and interfacial thermal conductance (G) via MD simulations. The predicted Κ of monolayer graphene and monolayer MoS2 reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS2 interface was calculated to be 8.95 MW/m2 K at 300 K. The G increases with temperature and the interface coupling strength. Finally, the phonon spectra and phonon density of state were obtained to analyze the changing mechanism of thermal conductivity and thermal conductance.

Highlights

Due to high carrier mobility [1], high thermal conductivity [2], and ultra-high Young’s modulus [3], graphene has been widely used in the fields of energy storage [4], optoelectronics [5], and sensors [6].The MoS2 as one kind of transition metal sulfides (TMDs), which overcomes graphene’s zero-bandgap, has been used as a catalyst to generate hydrogen [7] and in photothermal conversion area [8].The heterostructures is the two-dimensional (2D) layered materials stacked by van der Waalsforces
Ren et al [11] reported that the TMDs/BN vertical heterostructures have a direct bandgap and excellent optical properties
The results show that the graphene layer in the MoS2 /graphene hybrid nanosheet (MGHN) structure can transfer most heat

Summary

Introduction

Due to high carrier mobility [1], high thermal conductivity [2], and ultra-high Young’s modulus [3], graphene has been widely used in the fields of energy storage [4], optoelectronics [5], and sensors [6].The MoS2 as one kind of transition metal sulfides (TMDs), which overcomes graphene’s zero-bandgap, has been used as a catalyst to generate hydrogen [7] and in photothermal conversion area [8].The heterostructures is the two-dimensional (2D) layered materials stacked by van der Waals (vdW)forces. The MoS2 as one kind of transition metal sulfides (TMDs), which overcomes graphene’s zero-bandgap, has been used as a catalyst to generate hydrogen [7] and in photothermal conversion area [8]. The heterostructures is the two-dimensional (2D) layered materials stacked by van der Waals (vdW). It can be integrated into complex devices applied in photodetectors [9], photocatalytic, molecular sieves, and electrodes [10]. Ren et al [11] reported that the TMDs/BN (boron nitride) vertical heterostructures have a direct bandgap and excellent optical properties. It can be applied to photocatalytic, photovoltaic, and optical areas. Chen et al [12] fabricated MoTe2 /MoS2 hetero-structures

Methods

Findings

Discussion

Conclusion