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Title: Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains

Abstract

High basal plane thermal conductivity k of multi-layer graphene makes it promising for thermal management applications. Here we examine the effects of tensile strain on thermal transport in this system. Using a first principles Boltzmann-Peierls equation for phonon transport approach, we calculate the room-temperature in-plane lattice k of multi-layer graphene (up to four layers) and graphite under different isotropic tensile strains. The calculated in-plane k of graphite, finite mono-layer graphene and 3-layer graphene agree well with previous experiments. The dimensional transitions of the intrinsic k and the extent of the diffusive transport regime from mono-layer graphene to graphite are presented. We find a peak enhancement of intrinsic k for multi-layer graphene and graphite with increasing strain and the largest enhancement amplitude is about 40%. In contrast the calculated intrinsic k with tensile strain decreases for diamond and diverges for graphene, we show that the competition between the decreased mode heat capacities and the increased lifetimes of flexural phonons with increasing strain contribute to this k behavior. Similar k behavior is observed for 2-layer hexagonal boron nitride systems, suggesting that it is an inherent thermal transport property in multi-layer systems assembled of purely two dimensional atomic layers. This study provides insightsmore » into engineering k of multi-layer graphene and boron nitride by strain and into the nature of thermal transport in quasi-two-dimensional and highly anisotropic systems.« less

Authors:
 [1];  [2];  [1]
  1. Hong Kong Univ. of Science and Technology (Hong Kong)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1214511
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 15; Journal Issue: 9; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Kuang, Youdi, Lindsay, Lucas R., and Huang, Baoling. Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains. United States: N. p., 2015. Web. doi:10.1021/acs.nanolett.5b02403.
Kuang, Youdi, Lindsay, Lucas R., & Huang, Baoling. Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains. United States. https://doi.org/10.1021/acs.nanolett.5b02403
Kuang, Youdi, Lindsay, Lucas R., and Huang, Baoling. Thu . "Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains". United States. https://doi.org/10.1021/acs.nanolett.5b02403. https://www.osti.gov/servlets/purl/1214511.
@article{osti_1214511,
title = {Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains},
author = {Kuang, Youdi and Lindsay, Lucas R. and Huang, Baoling},
abstractNote = {High basal plane thermal conductivity k of multi-layer graphene makes it promising for thermal management applications. Here we examine the effects of tensile strain on thermal transport in this system. Using a first principles Boltzmann-Peierls equation for phonon transport approach, we calculate the room-temperature in-plane lattice k of multi-layer graphene (up to four layers) and graphite under different isotropic tensile strains. The calculated in-plane k of graphite, finite mono-layer graphene and 3-layer graphene agree well with previous experiments. The dimensional transitions of the intrinsic k and the extent of the diffusive transport regime from mono-layer graphene to graphite are presented. We find a peak enhancement of intrinsic k for multi-layer graphene and graphite with increasing strain and the largest enhancement amplitude is about 40%. In contrast the calculated intrinsic k with tensile strain decreases for diamond and diverges for graphene, we show that the competition between the decreased mode heat capacities and the increased lifetimes of flexural phonons with increasing strain contribute to this k behavior. Similar k behavior is observed for 2-layer hexagonal boron nitride systems, suggesting that it is an inherent thermal transport property in multi-layer systems assembled of purely two dimensional atomic layers. This study provides insights into engineering k of multi-layer graphene and boron nitride by strain and into the nature of thermal transport in quasi-two-dimensional and highly anisotropic systems.},
doi = {10.1021/acs.nanolett.5b02403},
journal = {Nano Letters},
number = 9,
volume = 15,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}

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Works referenced in this record:

Dimensional crossover of thermal transport in few-layer graphene
journal, May 2010

  • Ghosh, Suchismita; Bao, Wenzhong; Nika, Denis L.
  • Nature Materials, Vol. 9, Issue 7
  • DOI: 10.1038/nmat2753

Suppressing Thermal Conductivity of Suspended Tri-layer Graphene by Gold Deposition
journal, September 2013


Graphene–Multilayer Graphene Nanocomposites as Highly Efficient Thermal Interface Materials
journal, January 2012

  • Shahil, Khan M. F.; Balandin, Alexander A.
  • Nano Letters, Vol. 12, Issue 2
  • DOI: 10.1021/nl203906r

Flexural phonons and thermal transport in multilayer graphene and graphite
journal, June 2011


Thermal Transport in Suspended and Supported Few-Layer Graphene
journal, January 2011

  • Wang, Ziqian; Xie, Rongguo; Bui, Cong Tinh
  • Nano Letters, Vol. 11, Issue 1, p. 113-118
  • DOI: 10.1021/nl102923q

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
journal, October 2014

  • Fugallo, Giorgia; Cepellotti, Andrea; Paulatto, Lorenzo
  • Nano Letters, Vol. 14, Issue 11
  • DOI: 10.1021/nl502059f

Mechanism of thermal conductivity reduction in few-layer graphene
journal, August 2011

  • Singh, Dhruv; Murthy, Jayathi Y.; Fisher, Timothy S.
  • Journal of Applied Physics, Vol. 110, Issue 4
  • DOI: 10.1063/1.3622300

Length-dependent thermal conductivity in suspended single-layer graphene
journal, April 2014

  • Xu, Xiangfan; Pereira, Luiz F. C.; Wang, Yu
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4689

Influence of Polymeric Residue on the Thermal Conductivity of Suspended Bilayer Graphene
journal, March 2011

  • Pettes, Michael Thompson; Jo, Insun; Yao, Zhen
  • Nano Letters, Vol. 11, Issue 3, p. 1195-1200
  • DOI: 10.1021/nl104156y

Thermal conductivity of twisted bilayer graphene
journal, January 2014

  • Li, Hongyang; Ying, Hao; Chen, Xiangping
  • Nanoscale, Vol. 6, Issue 22
  • DOI: 10.1039/C4NR04455J

Chirality and thickness-dependent thermal conductivity of few-layer graphene: A molecular dynamics study
journal, March 2011

  • Zhong, Wei-Rong; Zhang, Mao-Ping; Ai, Bao-Quan
  • Applied Physics Letters, Vol. 98, Issue 11
  • DOI: 10.1063/1.3567415

Divergence of the thermal conductivity in uniaxially strained graphene
journal, March 2013


Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008

  • Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong
  • Nano Letters, Vol. 8, Issue 3, p. 902-907
  • DOI: 10.1021/nl0731872

Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene
journal, June 2013


Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene
journal, May 2012

  • Bonini, Nicola; Garg, Jivtesh; Marzari, Nicola
  • Nano Letters, Vol. 12, Issue 6, p. 2673-2678
  • DOI: 10.1021/nl202694m

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
journal, December 2009

  • Dolgonos, Grygoriy; Aradi, Bálint; Moreira, Ney H.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct900422c

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Phonon thermal transport in strained and unstrained graphene from first principles
journal, April 2014


Parametrization and Benchmark of DFTB3 for Organic Molecules
journal, November 2012

  • Gaus, Michael; Goez, Albrecht; Elstner, Marcus
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300849w

Phonon dispersion of graphite by inelastic x-ray scattering
journal, July 2007


Phonon Dispersion in Graphite
journal, February 2004


Lattice Dynamics of Pyrolytic Graphite
journal, June 1972


Phonon Dispersion of Diamond Measured by Inelastic X-Ray Scattering
journal, June 1998


The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

Vibration of Axially Loaded Structures
journal, January 2007


Resonance analysis of multi-layered graphene sheets used as nanoscale resonators
journal, August 2005


Anomalous Size Dependence of the Thermal Conductivity of Graphene Ribbons
journal, May 2012

  • Nika, Denis L.; Askerov, Artur S.; Balandin, Alexander A.
  • Nano Letters, Vol. 12, Issue 6
  • DOI: 10.1021/nl301230g

In-plane phonon transport in thin films
journal, January 2010

  • Turney, J. E.; McGaughey, A. J. H.; Amon, C. H.
  • Journal of Applied Physics, Vol. 107, Issue 2
  • DOI: 10.1063/1.3296394

Thermal conductivity of isotopically modified graphene
journal, January 2012

  • Chen, Shanshan; Wu, Qingzhi; Mishra, Columbia
  • Nature Materials, Vol. 11, Issue 3
  • DOI: 10.1038/nmat3207

Diameter dependence of carbon nanotube thermal conductivity and extension to the graphene limit
journal, October 2010


First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene
journal, January 2015

  • Gu, Xiaokun; Yang, Ronggui
  • Journal of Applied Physics, Vol. 117, Issue 2
  • DOI: 10.1063/1.4905540

Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility
journal, February 2011


Strain effects on the thermal conductivity of nanostructures
journal, June 2010


Strain controlled thermomutability of single-walled carbon nanotubes
journal, April 2009


Thermal conductivity of diamond under extreme pressure: A first-principles study
journal, September 2012


Ab initio calculation of the lattice dynamics and phase diagram of boron nitride
journal, April 1999


On the reticular construction concept of covalent organic frameworks
journal, January 2010

  • Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes
  • Beilstein Journal of Nanotechnology, Vol. 1
  • DOI: 10.3762/bjnano.1.8

Light scattering study of boron nitride microcrystals
journal, June 1981

  • Nemanich, R. J.; Solin, S. A.; Martin, Richard M.
  • Physical Review B, Vol. 23, Issue 12, p. 6348-6356
  • DOI: 10.1103/PhysRevB.23.6348

Phonon Dispersion of an Epitaxial Monolayer Film of Hexagonal Boron Nitride on Ni(111)
journal, December 1997


Phonon hydrodynamics in two-dimensional materials
journal, March 2015

  • Cepellotti, Andrea; Fugallo, Giorgia; Paulatto, Lorenzo
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7400

Intrinsic Strength and Failure Behaviors of Graphene Grain Boundaries
journal, February 2012

  • Zhang, Junfeng; Zhao, Jijun; Lu, Jianping
  • ACS Nano, Vol. 6, Issue 3
  • DOI: 10.1021/nn3001356

Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study
journal, April 2012


Works referencing / citing this record:

Size-dependent mode contributions to the thermal transport of suspended and supported graphene
journal, September 2019

  • Zou, Ji-Hang; Xu, Xin-Tong; Cao, Bing-Yang
  • Applied Physics Letters, Vol. 115, Issue 12
  • DOI: 10.1063/1.5115060

Thermal Conductivity of HfTe 5 : A Critical Revisit
journal, November 2019

  • Feng, Tianli; Wu, Xuewang; Yang, Xiaolong
  • Advanced Functional Materials, Vol. 30, Issue 5
  • DOI: 10.1002/adfm.201907286

Nonmonotonic strain dependence of lattice thermal conductivity in monolayer SiC: a first-principles study
journal, January 2018

  • Guo, San-Dong; Dong, Jun; Liu, Jiang-Tao
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 34
  • DOI: 10.1039/c8cp02006j

Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio
journal, January 2019

  • Wang, Fancy Qian; Hu, Ming; Wang, Qian
  • Journal of Materials Chemistry A, Vol. 7, Issue 11
  • DOI: 10.1039/c8ta12236a

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe 2
journal, January 2017

  • Shafique, Aamir; Shin, Young-Han
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 47
  • DOI: 10.1039/c7cp06065c

Efficient thermal conductivity modulation by manipulating interlayer interactions: A comparative study of bilayer graphene and graphite
journal, September 2019

  • Sun, Zhehao; Yuan, Kunpeng; Chang, Zheng
  • Journal of Applied Physics, Vol. 126, Issue 12
  • DOI: 10.1063/1.5115808

Strain engineering in functional 2-dimensional materials
journal, February 2019

  • Sun, Yufei; Liu, Kai
  • Journal of Applied Physics, Vol. 125, Issue 8
  • DOI: 10.1063/1.5053795

Accelerating evaluation of converged lattice thermal conductivity
text, January 2018


Phonon thermal properties of graphene on h-BN from molecular dynamics simulations
journal, March 2017

  • Zou, Ji-Hang; Cao, Bing-Yang
  • Applied Physics Letters, Vol. 110, Issue 10
  • DOI: 10.1063/1.4978434

Thermal conductivity of carbon nanoring linked graphene sheets: A molecular dynamics investigation
journal, September 2017


A Review of Thermal Transport in Low-Dimensional Materials Under External Perturbation: Effect of Strain, Substrate, and Clustering
journal, January 2017


Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
journal, July 2019

  • Niehaus, Thomas A.; Melissen, Sigismund T. A. G.; Aradi, Balint
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 39
  • DOI: 10.1088/1361-648x/ab2e34

Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene
journal, January 2019

  • Sun, Zhehao; Yuan, Kunpeng; Zhang, Xiaoliang
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 28
  • DOI: 10.1039/c9cp02574j

Biaxial tensile strain tuned up-and-down behavior on lattice thermal conductivity in β -AsP monolayer
journal, June 2018


Accelerating evaluation of converged lattice thermal conductivity
journal, January 2018


Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
journal, February 2019