NDLI: Phonon transport at the interfaces of vertically stacked graphene and hexagonal boron nitride heterostructures

Content Provider	Royal Society of Chemistry (RSC)
Author	Yan, Zhequan Chen, Liang Yoon, Mina Kumar, Satish
Copyright Year	2016
Abstract	Hexagonal boron nitride (h-BN) is a promising substrate for graphene based nano-electronic devices. We investigate the ballistic phonon transport at the interface of vertically stacked graphene and h-BN heterostructures using first principles density functional theory and atomistic Green's function simulations considering the influence of lattice stacking. We compute the frequency and wave-vector dependent transmission function and observe distinct stacking-dependent phonon transmission features for the h-BN/graphene/h-BN sandwiched systems. We find that the in-plane acoustic modes have the dominant contributions to the phonon transmission and thermal boundary conductance (TBC) for the interfaces with the carbon atom located directly on top of the boron atom (C–B matched) because of low interfacial spacing. The low interfacial spacing is a consequence of the differences in the effective atomic volume of N and B and the difference in the local electron density around N and B. For the structures with the carbon atom directly on top of the nitrogen atom (C–N matched), the spatial distance increases and the contribution of in-plane modes to the TBC decreases leading to higher contributions by out-of-plane acoustic modes. We find that the C–B matched interfaces have stronger phonon–phonon coupling than the C–N matched interfaces, which results in significantly higher TBC (more than 50%) in the C–B matched interface. The findings in this study will provide insights to understand the mechanism of phonon transport at h-BN/graphene/h-BN interfaces, to better explain the experimental observations and to engineer these interfaces to enhance heat dissipation in graphene based electronic devices.
Starting Page	4037
Ending Page	4046
Page Count	10
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	8
Issue Number	7
Journal	Nanoscale
DOI	10.1039/c5nr06818e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Boron TBC Graphene Wave vector Phonon Boron nitride Density functional theory Nitride To be announced Nitrogen Carbon Crystal structure
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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