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

Kuang, Youdi; Lindsay, Lucas R.; Huang, Baoling

doi:10.1021/acs.nanolett.5b02403

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

Journal Article · Wed Dec 31 23:00:00 EST 2014 · Nano Letters

DOI: https://doi.org/10.1021/acs.nanolett.5b02403 · OSTI ID:1214511

Kuang, Youdi ^[1]; Lindsay, Lucas R. ^[2]; Huang, Baoling ^[1]

Hong Kong Univ. of Science and Technology (Hong Kong)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1214511

Journal Information:: Nano Letters, Journal Name: Nano Letters Journal Issue: 9 Vol. 15; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (44)

Suppressing Thermal Conductivity of Suspended Tri-layer Graphene by Gold Deposition Wang, Jiayi; Zhu, Liyan; Chen, Jie Advanced Materials, Vol. 25, Issue 47 https://doi.org/10.1002/adma.201303362	journal	September 2013
Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study Peng, Qing; Ji, Wei; De, Suvranu Computational Materials Science, Vol. 56 https://doi.org/10.1016/j.commatsci.2011.12.029	journal	April 2012
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Vibration of Axially Loaded Structures Virgin, Lawrence N. https://doi.org/10.1017/CBO9780511619236	journal	January 2007
Parametrization and Benchmark of DFTB3 for Organic Molecules Gaus, Michael; Goez, Albrecht; Elstner, Marcus Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300849w	journal	November 2012
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium Dolgonos, Grygoriy; Aradi, Bálint; Moreira, Ney H. Journal of Chemical Theory and Computation, Vol. 6, Issue 1 https://doi.org/10.1021/ct900422c	journal	December 2009
Superior Thermal Conductivity of Single-Layer Graphene Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong Nano Letters, Vol. 8, Issue 3, p. 902-907 https://doi.org/10.1021/nl0731872	journal	March 2008
Thermal Transport in Suspended and Supported Few-Layer Graphene Wang, Ziqian; Xie, Rongguo; Bui, Cong Tinh Nano Letters, Vol. 11, Issue 1, p. 113-118 https://doi.org/10.1021/nl102923q	journal	January 2011
Influence of Polymeric Residue on the Thermal Conductivity of Suspended Bilayer Graphene Pettes, Michael Thompson; Jo, Insun; Yao, Zhen Nano Letters, Vol. 11, Issue 3, p. 1195-1200 https://doi.org/10.1021/nl104156y	journal	March 2011
Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene Bonini, Nicola; Garg, Jivtesh; Marzari, Nicola Nano Letters, Vol. 12, Issue 6, p. 2673-2678 https://doi.org/10.1021/nl202694m	journal	May 2012
Graphene–Multilayer Graphene Nanocomposites as Highly Efficient Thermal Interface Materials Shahil, Khan M. F.; Balandin, Alexander A. Nano Letters, Vol. 12, Issue 2 https://doi.org/10.1021/nl203906r	journal	January 2012
Anomalous Size Dependence of the Thermal Conductivity of Graphene Ribbons Nika, Denis L.; Askerov, Artur S.; Balandin, Alexander A. Nano Letters, Vol. 12, Issue 6 https://doi.org/10.1021/nl301230g	journal	May 2012
Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths Fugallo, Giorgia; Cepellotti, Andrea; Paulatto, Lorenzo Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl502059f	journal	October 2014
Intrinsic Strength and Failure Behaviors of Graphene Grain Boundaries Zhang, Junfeng; Zhao, Jijun; Lu, Jianping ACS Nano, Vol. 6, Issue 3 https://doi.org/10.1021/nn3001356	journal	February 2012
Length-dependent thermal conductivity in suspended single-layer graphene Xu, Xiangfan; Pereira, Luiz F. C.; Wang, Yu Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4689	journal	April 2014
Phonon hydrodynamics in two-dimensional materials Cepellotti, Andrea; Fugallo, Giorgia; Paulatto, Lorenzo Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7400	journal	March 2015
Dimensional crossover of thermal transport in few-layer graphene Ghosh, Suchismita; Bao, Wenzhong; Nika, Denis L. Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2753	journal	May 2010
Thermal conductivity of isotopically modified graphene Chen, Shanshan; Wu, Qingzhi; Mishra, Columbia Nature Materials, Vol. 11, Issue 3 https://doi.org/10.1038/nmat3207	journal	January 2012
Thermal conductivity of twisted bilayer graphene Li, Hongyang; Ying, Hao; Chen, Xiangping Nanoscale, Vol. 6, Issue 22 https://doi.org/10.1039/C4NR04455J	journal	January 2014
In-plane phonon transport in thin films Turney, J. E.; McGaughey, A. J. H.; Amon, C. H. Journal of Applied Physics, Vol. 107, Issue 2 https://doi.org/10.1063/1.3296394	journal	January 2010
Chirality and thickness-dependent thermal conductivity of few-layer graphene: A molecular dynamics study Zhong, Wei-Rong; Zhang, Mao-Ping; Ai, Bao-Quan Applied Physics Letters, Vol. 98, Issue 11 https://doi.org/10.1063/1.3567415	journal	March 2011
Mechanism of thermal conductivity reduction in few-layer graphene Singh, Dhruv; Murthy, Jayathi Y.; Fisher, Timothy S. Journal of Applied Physics, Vol. 110, Issue 4 https://doi.org/10.1063/1.3622300	journal	August 2011
First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene Gu, Xiaokun; Yang, Ronggui Journal of Applied Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.4905540	journal	January 2015
Resonance analysis of multi-layered graphene sheets used as nanoscale resonators He, X. Q.; Kitipornchai, S.; Liew, K. M. Nanotechnology, Vol. 16, Issue 10 https://doi.org/10.1088/0957-4484/16/10/018	journal	August 2005
Strain controlled thermomutability of single-walled carbon nanotubes Xu, Zhiping; Buehler, Markus J. Nanotechnology, Vol. 20, Issue 18 https://doi.org/10.1088/0957-4484/20/18/185701	journal	April 2009
Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility Wei, Ning; Xu, Lanqing; Wang, Hui-Qiong Nanotechnology, Vol. 22, Issue 10 https://doi.org/10.1088/0957-4484/22/10/105705	journal	February 2011
Light scattering study of boron nitride microcrystals Nemanich, R. J.; Solin, S. A.; Martin, Richard M. Physical Review B, Vol. 23, Issue 12, p. 6348-6356 https://doi.org/10.1103/PhysRevB.23.6348	journal	June 1981
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Brenner, Donald W. Physical Review B, Vol. 42, Issue 15 https://doi.org/10.1103/PhysRevB.42.9458	journal	November 1990
Lattice Dynamics of Pyrolytic Graphite Nicklow, R.; Wakabayashi, N.; Smith, H. G. Physical Review B, Vol. 5, Issue 12 https://doi.org/10.1103/PhysRevB.5.4951	journal	June 1972
*Ab initio* calculation of the lattice dynamics and phase diagram of boron nitride Kern, G.; Kresse, G.; Hafner, J. Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8551	journal	April 1999
Phonon dispersion of graphite by inelastic x-ray scattering Mohr, M.; Maultzsch, J.; Dobardžić, E. Physical Review B, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevB.76.035439	journal	July 2007
Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene Lindsay, L.; Broido, D. A. Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205441	journal	May 2010
Strain effects on the thermal conductivity of nanostructures Li, Xiaobo; Maute, Kurt; Dunn, Martin L. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245318	journal	June 2010
Diameter dependence of carbon nanotube thermal conductivity and extension to the graphene limit Lindsay, L.; Broido, D. A.; Mingo, Natalio Physical Review B, Vol. 82, Issue 16 https://doi.org/10.1103/PhysRevB.82.161402	journal	October 2010
Flexural phonons and thermal transport in multilayer graphene and graphite Lindsay, L.; Broido, D. A.; Mingo, Natalio Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.235428	journal	June 2011
Thermal conductivity of diamond under extreme pressure: A first-principles study Broido, D. A.; Lindsay, L.; Ward, A. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115203	journal	September 2012
Divergence of the thermal conductivity in uniaxially strained graphene Pereira, Luiz Felipe C.; Donadio, Davide Physical Review B, Vol. 87, Issue 12 https://doi.org/10.1103/PhysRevB.87.125424	journal	March 2013
Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene Paulatto, Lorenzo; Mauri, Francesco; Lazzeri, Michele Physical Review B, Vol. 87, Issue 21 https://doi.org/10.1103/PhysRevB.87.214303	journal	June 2013
Phonon thermal transport in strained and unstrained graphene from first principles Lindsay, L.; Li, Wu; Carrete, Jesús Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155426	journal	April 2014
Phonon Dispersion of an Epitaxial Monolayer Film of Hexagonal Boron Nitride on Ni(111) Rokuta, E.; Hasegawa, Y.; Suzuki, K. Physical Review Letters, Vol. 79, Issue 23 https://doi.org/10.1103/PhysRevLett.79.4609	journal	December 1997
Phonon Dispersion of Diamond Measured by Inelastic X-Ray Scattering Schwoerer-Böhning, M.; Macrander, A. T.; Arms, D. A. Physical Review Letters, Vol. 80, Issue 25 https://doi.org/10.1103/PhysRevLett.80.5572	journal	June 1998
Phonon Dispersion in Graphite Maultzsch, J.; Reich, S.; Thomsen, C. Physical Review Letters, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevLett.92.075501	journal	February 2004
The electronic properties of graphene Castro Neto, A. H.; Guinea, F.; Peres, N. M. R. Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162 https://doi.org/10.1103/RevModPhys.81.109	journal	January 2009
On the reticular construction concept of covalent organic frameworks Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes Beilstein Journal of Nanotechnology, Vol. 1 https://doi.org/10.3762/bjnano.1.8	journal	January 2010

Cited By (21)

Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons Wan, Yingchun; Xiong, Shiyun; Ouyang, Bin ACS Omega, Vol. 4, Issue 2 https://doi.org/10.1021/acsomega.9b00074	journal	February 2019
Thermal Conductivity of HfTe ₅ : A Critical Revisit Feng, Tianli; Wu, Xuewang; Yang, Xiaolong Advanced Functional Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adfm.201907286	journal	November 2019
Accelerating evaluation of converged lattice thermal conductivity Qin, Guangzhao; Hu, Ming npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-017-0058-3	journal	January 2018
Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe ₂ Shafique, Aamir; Shin, Young-Han Physical Chemistry Chemical Physics, Vol. 19, Issue 47 https://doi.org/10.1039/c7cp06065c	journal	January 2017
Nonmonotonic strain dependence of lattice thermal conductivity in monolayer SiC: a first-principles study Guo, San-Dong; Dong, Jun; Liu, Jiang-Tao Physical Chemistry Chemical Physics, Vol. 20, Issue 34 https://doi.org/10.1039/c8cp02006j	journal	January 2018
Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio Wang, Fancy Qian; Hu, Ming; Wang, Qian Journal of Materials Chemistry A, Vol. 7, Issue 11 https://doi.org/10.1039/c8ta12236a	journal	January 2019
Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene Sun, Zhehao; Yuan, Kunpeng; Zhang, Xiaoliang Physical Chemistry Chemical Physics, Vol. 21, Issue 28 https://doi.org/10.1039/c9cp02574j	journal	January 2019
Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional triphosphides (InP ₃ , GaP ₃ , SbP ₃ and SnP ₃ ): a comprehensive first-principles study Sun, Zhehao; Yuan, Kunpeng; Chang, Zheng Nanoscale, Vol. 12, Issue 5 https://doi.org/10.1039/c9nr08679j	journal	January 2020
Phonon thermal properties of graphene on h-BN from molecular dynamics simulations Zou, Ji-Hang; Cao, Bing-Yang Applied Physics Letters, Vol. 110, Issue 10 https://doi.org/10.1063/1.4978434	journal	March 2017
Strain engineering in functional 2-dimensional materials Sun, Yufei; Liu, Kai Journal of Applied Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.5053795	journal	February 2019
Size-dependent mode contributions to the thermal transport of suspended and supported graphene Zou, Ji-Hang; Xu, Xin-Tong; Cao, Bing-Yang Applied Physics Letters, Vol. 115, Issue 12 https://doi.org/10.1063/1.5115060	journal	September 2019
Efficient thermal conductivity modulation by manipulating interlayer interactions: A comparative study of bilayer graphene and graphite Sun, Zhehao; Yuan, Kunpeng; Chang, Zheng Journal of Applied Physics, Vol. 126, Issue 12 https://doi.org/10.1063/1.5115808	journal	September 2019
A Review of Thermal Transport in Low-Dimensional Materials Under External Perturbation: Effect of Strain, Substrate, and Clustering Shao, Cheng; Yu, Xiaoxiang; Yang, Nuo Nanoscale and Microscale Thermophysical Engineering, Vol. 21, Issue 4 https://doi.org/10.1080/15567265.2017.1286421	journal	January 2017
Biaxial tensile strain tuned up-and-down behavior on lattice thermal conductivity in β -AsP monolayer Guo, San-Dong; Dong, Jun Journal of Physics D: Applied Physics, Vol. 51, Issue 26 https://doi.org/10.1088/1361-6463/aac56d	journal	June 2018
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions Niehaus, Thomas A.; Melissen, Sigismund T. A. G.; Aradi, Balint Journal of Physics: Condensed Matter, Vol. 31, Issue 39 https://doi.org/10.1088/1361-648x/ab2e34	journal	July 2019
Thermal transport of carbon nanomaterials Chen, Xue-Kun; Chen, Ke-Qiu Journal of Physics: Condensed Matter, Vol. 32, Issue 15 https://doi.org/10.1088/1361-648x/ab5e57	journal	January 2020
Thermal conductivity of carbon nanoring linked graphene sheets: A molecular dynamics investigation Shi, Gang; Zhang, Jianwei; He, Yonglv Chinese Physics B, Vol. 26, Issue 10 https://doi.org/10.1088/1674-1056/26/10/106502	journal	September 2017
Thermal Transport in Crystals as a Kinetic Theory of Relaxons Cepellotti, Andrea; Marzari, Nicola Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/physrevx.6.041013	journal	October 2016
Colloquium : Phononic thermal properties of two-dimensional materials Gu, Xiaokun; Wei, Yujie; Yin, Xiaobo Reviews of Modern Physics, Vol. 90, Issue 4 https://doi.org/10.1103/revmodphys.90.041002	journal	November 2018
The Influence of Dispersion State of Graphene Sheets on the Microstructure and Thermal Conductivity of Free-Standing Reduced Graphene Oxide Films Wang, Xiaorui; Jin, Shuangling; Zhang, Rui Nano, Vol. 14, Issue 03 https://doi.org/10.1142/s1793292019500383	journal	March 2019
Accelerating evaluation of converged lattice thermal conductivity Qin, Guangzhao; Hu, Ming RWTH Aachen University https://doi.org/10.18154/rwth-2018-225986	text	January 2018

Similar Records

Tensile strains give rise to strong size effects for thermal conductivities of silicene, germanene and stanene

Journal Article · Sun Jan 10 23:00:00 EST 2016 · Nanoscale · OSTI ID:1238749

Kuang, Youdi D.; Lindsay, Lucas R.; Shi, Sanqiang Q.; +1 more

Thermal conductivity of graphene mediated by strain and size

Journal Article · Thu Jun 09 00:00:00 EDT 2016 · International Journal of Heat and Mass Transfer · OSTI ID:1256801

Kuang, Youdi; Shi, Sanqiang; Wang, Xinjiang; +2 more

Anomalous thermal conductivity of monolayer boron nitride

Journal Article · Mon May 02 00:00:00 EDT 2016 · Applied Physics Letters · OSTI ID:22591668

Tabarraei, Alireza; Wang, Xiaonan

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY

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

Citation Formats

References (44)

Cited By (21)

Similar Records

Related Subjects