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Title: Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures

Abstract

Hexagonal boron nitride (h-BN) is a 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 (moremore » 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.« less

Authors:
 [1];  [1];  [2];  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1254794
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 8; Journal Issue: 7; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Yan, Zhequan, Chen, Liang, Yoon, Mina, and Kumar, Satish. Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures. United States: N. p., 2016. Web. https://doi.org/10.1039/C5NR06818E.
Yan, Zhequan, Chen, Liang, Yoon, Mina, & Kumar, Satish. Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures. United States. https://doi.org/10.1039/C5NR06818E
Yan, Zhequan, Chen, Liang, Yoon, Mina, and Kumar, Satish. Tue . "Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures". United States. https://doi.org/10.1039/C5NR06818E. https://www.osti.gov/servlets/purl/1254794.
@article{osti_1254794,
title = {Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures},
author = {Yan, Zhequan and Chen, Liang and Yoon, Mina and Kumar, Satish},
abstractNote = {Hexagonal boron nitride (h-BN) is a 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.},
doi = {10.1039/C5NR06818E},
journal = {Nanoscale},
number = 7,
volume = 8,
place = {United States},
year = {2016},
month = {1}
}

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