Enhancement of thermal energy transport across the graphene/h-BN heterostructure interface

Feng Liu; Rui Zou; Ning Hu; Huiming Ning; Cheng Yan; Yaolu Liu; Liangke Wu; Fuhao Mo; Shaoyun Fu

doi:10.1039/c8nr10468a

Enhancement of thermal energy transport across the graphene/h-BN heterostructure interface

Nanoscale. 2019 Mar 7;11(9):4067-4072. doi: 10.1039/c8nr10468a. Epub 2019 Feb 19.

Authors

Feng Liu¹, Rui Zou¹, Ning Hu², Huiming Ning³, Cheng Yan⁴, Yaolu Liu³, Liangke Wu³, Fuhao Mo⁵, Shaoyun Fu³

Affiliations

¹ College of Aerospace Engineering, Chongqing University, Chongqing, 400044, China. ruizou@cqu.edu.cn ninghu@cqu.edu.cn ninghuiming@cqu.edu.cn and Postdoctoral Station of Mechanics, Chongqing University, Chongqing, 400044, China.
² College of Aerospace Engineering, Chongqing University, Chongqing, 400044, China. ruizou@cqu.edu.cn ninghu@cqu.edu.cn ninghuiming@cqu.edu.cn and Key Laboratory of Optoelectronic Technology and Systems of the Education Ministry of China, Chongqing University, Chongqing, 400044, China.
³ College of Aerospace Engineering, Chongqing University, Chongqing, 400044, China. ruizou@cqu.edu.cn ninghu@cqu.edu.cn ninghuiming@cqu.edu.cn.
⁴ School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology (QUT), Brisbane, QLD 4001, Australia.
⁵ College of Mechanical and Vehicle Engineering, Hunan University, Changsha, 410082, China.

PMID: 30778431
DOI: 10.1039/c8nr10468a

Abstract

Enhancing thermal energy transport is critical for the applications of 2-dimensional materials. Here, we explored the methods of enhancing the interfacial thermal energy transport across the graphene (GR)/hexagonal boron nitride (h-BN) heterostructure interface, and revealed the enhancement mechanisms of interfacial thermal energy transport by applying non-equilibrium molecular dynamics (NEMD) simulations. The computational results indicated that both doping and interface topography optimization could effectively improve the interfacial thermal conductance (ITC) of the GR/h-BN heterostructure. In particular, the enhancement of the zigzag interface topography led to a much better result than the other methods. Doping and interface topography optimization increased the overlap of the phonon density of states (PDOS). Temperature had a negligible effect on the ITC of the GR/h-BN heterostructure when the temperature exceeded 600 K.