We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with different tilt angles are generated using the phase-field crystal model developed recently [P. Hirvonen et al., Phys. Rev. B 100, 165412 (2019)] that captures slow diffusive relaxation inaccessible to molecular dynamics (MD) simulations. Then, large-scale MD simulations using the efficient GPUMD package are performed to assess heat transport and rectification properties across the GBs. We find that lattice mismatch between the graphene and h-BN sheets plays a less important role in determining the interfacial thermal conductance as compared to the tilt angle. In addition, we find no significant thermal rectification effects for these GBs.
REFERENCES
1.
K. S.
Novoselov
, A.
Mishchenko
, A.
Carvalho
, and A. H.
Castro Neto
, Science
353
, aac9439
(2016
). 2.
L.
Ci
, L.
Song
, C.
Jin
, D.
Jariwala
, D.
Wu
, Y.
Li
, A.
Srivastava
, Z.
Wang
, K.
Storr
, and L.
Balicas
et al., Nat. Mater.
9
, 430
(2010
). 3.
M. P.
Levendorf
, C.-J.
Kim
, L.
Brown
, P. Y.
Huang
, R.
Havener
, D. A.
Muller
, and J.
Park
, Nature
488
, 627
(2012
). 4.
Z.
Liu
, L.
Ma
, G.
Shi
, W.
Zhou
, Y.
Gong
, S.
Lei
, X.
Yang
, J.
Zhang
, J.
Yu
, and K. P.
Hackenberg
et al., Nat. Nanotechnol.
8
, 119
(2013
). 5.
G. H.
Han
, J. A.
Rodríguez-Manzo
, C.-W.
Lee
, N. J.
Kybert
, M. B.
Lerner
, Z. J.
Qi
, E. N.
Dattoli
, A. M.
Rappe
, M.
Drndic
, and A. T. C.
Johnson
, ACS Nano
7
, 10129
(2013
). 6.
Y.
Gao
, Y.
Zhang
, P.
Chen
, Y.
Li
, M.
Liu
, T.
Gao
, D.
Ma
, Y.
Chen
, Z.
Cheng
, X.
Qiu
, W.
Duan
, and Z.
Liu
, Nano Lett.
13
, 3439
(2013
). 7.
M.
Liu
, Y.
Li
, P.
Chen
, J.
Sun
, D.
Ma
, Q.
Li
, T.
Gao
, Y.
Gao
, Z.
Cheng
, X.
Qiu
, Y.
Fang
, Y.
Zhang
, and Z.
Liu
, Nano Lett.
14
, 6342
(2014
). 8.
X.
Ling
, Y.
Lin
, Q.
Ma
, Z.
Wang
, Y.
Song
, L.
Yu
, S.
Huang
, W.
Fang
, X.
Zhang
, A. L.
Hsu
, Y.
Bie
, Y.-H.
Lee
, Y.
Zhu
, L.
Wu
, J.
Li
, P.
Jarillo-Herrero
, M.
Dresselhaus
, T.
Palacios
, and J.
Kong
, Adv. Mater.
28
, 2322
(2016
). 9.
S.
Volz
, J.
Ordonez-Miranda
, A.
Shchepetov
, M.
Prunnila
, J.
Ahopelto
, T.
Pezeril
, G.
Vaudel
, V.
Gusev
, P.
Ruello
, E. M.
Weig
, M.
Schubert
, M.
Hettich
, M.
Grossman
, T.
Dekorsy
, F.
Alzina
, B.
Graczykowski
, E.
Chavez-Angel
, J.
Sebastian Reparaz
, M. R.
Wagner
, C. M.
Sotomayor-Torres
, S.
Xiong
, S.
Neogi
, and D.
Donadio
, Eur. Phys. J. B
89
, 15
(2016
). 10.
Z.-Y.
Ong
, G.
Zhang
, and Y.-W.
Zhang
, Phys. Rev. B
93
, 075406
(2016
). 11.
X.
Liu
, G.
Zhang
, and Y.-W.
Zhang
, Nano Lett.
16
, 4954
(2016
). 12.
T.
Liang
, M.
Zhou
, P.
Zhang
, P.
Yuan
, and D.
Yang
, Int. J. Heat Mass Transfer
151
, 119395
(2020
). 13.
M.
Li
, B.
Zheng
, K.
Duan
, Y.
Zhang
, Z.
Huang
, and H.
Zhou
, J. Phys. Chem. C
122
, 14945
(2018
). 14.
J.
Song
, Z.
Xu
, X.
He
, C.
Cai
, Y.
Bai
, L.
Miao
, and R.
Wang
, Phys. Chem. Chem. Phys.
22
, 11537
(2020
). 15.
X.
Wu
and Q.
Han
, J. Phys. Chem. C
125
, 2748
(2021
). 16.
Y.
Ni
, H.
Zhang
, S.
Hu
, H.
Wang
, S.
Volz
, and S.
Xiong
, Int. J. Heat Mass Transfer
144
, 118608
(2019
). 17.
P.
Hirvonen
, V.
Heinonen
, H.
Dong
, Z.
Fan
, K. R.
Elder
, and T.
Ala-Nissila
, Phys. Rev. B
100
, 165412
(2019
). 18.
K. R.
Elder
, M.
Katakowski
, M.
Haataja
, and M.
Grant
, Phys. Rev. Lett.
88
, 245701
(2002
). 19.
K. R.
Elder
and M.
Grant
, Phys. Rev. E
70
, 051605
(2004
). 20.
P.
Hirvonen
, M. M.
Ervasti
, Z.
Fan
, M.
Jalalvand
, M.
Seymour
, S. M.
Vaez Allaei
, N.
Provatas
, A.
Harju
, K. R.
Elder
, and T.
Ala-Nissila
, Phys. Rev. B
94
, 035414
(2016
). 21.
D.
Taha
, S. K.
Mkhonta
, K. R.
Elder
, and Z.-F.
Huang
, Phys. Rev. Lett.
118
, 255501
(2017
). 22.
Z.
Fan
, P.
Hirvonen
, L. F. C.
Pereira
, M. M.
Ervasti
, K. R.
Elder
, D.
Donadio
, A.
Harju
, and T.
Ala-Nissila
, Nano Lett.
17
, 5919
(2017
). 23.
K.
Azizi
, P.
Hirvonen
, Z.
Fan
, A.
Harju
, K. R.
Elder
, T.
Ala-Nissila
, and S. M. V.
Allaei
, Carbon
125
, 384
(2017
). 24.
H.
Dong
, P.
Hirvonen
, Z.
Fan
, and T.
Ala-Nissila
, Phys. Chem. Chem. Phys.
20
, 24602
(2018
). 25.
N.
Provatas
and K.
Elder
, Phase-Field Methods in Materials Science and Engineering
(John Wiley & Sons
, 2011
).26.
P.
Hirvonen
, “Phase field crystal modeling of two-dimensional materials,” Ph.D. thesis (Aalto University, 2019), see the related section 4.3.2.27.
Z.
Fan
, T.
Siro
, and A.
Harju
, Comput. Phys. Commun.
184
, 1414
(2013
). 28.
Z.
Fan
, W.
Chen
, V.
Vierimaa
, and A.
Harju
, Comput. Phys. Commun.
218
, 10
(2017
). 29.
J.
Tersoff
, Phys. Rev. B
39
, 5566
(1989
). 30.
A.
Kinaci
, J. B.
Haskins
, C.
Sevik
, and T.
Cagin
, Phys. Rev. B
86
, 115410
(2012
). 31.
H. J. C.
Berendsen
, J. P. M.
Postma
, W. F.
van Gunsteren
, A.
DiNola
, and J. R.
Haak
, J. Chem. Phys.
81
, 3684
(1984
). 32.
Z.
Li
, S.
Xiong
, C.
Sievers
, Y.
Hu
, Z.
Fan
, N.
Wei
, H.
Bao
, S.
Chen
, D.
Donadio
, and T.
Ala-Nissila
, J. Chem. Phys.
151
, 234105
(2019
). 33.
Y.
Hu
, T.
Feng
, X.
Gu
, Z.
Fan
, X.
Wang
, M.
Lundstrom
, S. S.
Shrestha
, and H.
Bao
, Phys. Rev. B
101
, 155308
(2020
). 34.
G.
Bussi
and M.
Parrinello
, Phys. Rev. E
75
, 056707
(2007
). 35.
Z.
Fan
, L. F. C.
Pereira
, H.-Q.
Wang
, J.-C.
Zheng
, D.
Donadio
, and A.
Harju
, Phys. Rev. B
92
, 094301
(2015
). 36.
Z.
Fan
, H.
Dong
, A.
Harju
, and T.
Ala-Nissila
, Phys. Rev. B
99
, 064308
(2019
). 37.
A. J.
Gabourie
, Z.
Fan
, T.
Ala-Nissila
, and E.
Pop
, Phys. Rev. B
103
, 205421
(2021
). 38.
Z.
Fan
, L. F. C.
Pereira
, P.
Hirvonen
, M. M.
Ervasti
, K. R.
Elder
, D.
Donadio
, T.
Ala-Nissila
, and A.
Harju
, Phys. Rev. B
95
, 144309
(2017
). 39.
K.
Xu
, Z.
Fan
, J.
Zhang
, N.
Wei
, and T.
Ala-Nissila
, Modell. Simul. Mater. Sci. Eng.
26
, 085001
(2018
). 40.
Y.
Chalopin
and S.
Volz
, Appl. Phys. Lett.
103
, 051602
(2013
). 41.
K.
Sääskilahti
, J.
Oksanen
, J.
Tulkki
, and S.
Volz
, Phys. Rev. B
90
, 134312
(2014
). 42.
K.
Sääskilahti
, J.
Oksanen
, S.
Volz
, and J.
Tulkki
, Phys. Rev. B
91
, 115426
(2015
). 43.
Y.
Zhou
and M.
Hu
, Phys. Rev. B
92
, 195205
(2015
). 44.
Z.
Fan
, Z.
Zeng
, C.
Zhang
, Y.
Wang
, H.
Dong
, Y.
Chen
, and T.
Ala-Nissila
, “Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport,” arXiv:2107.08119 [physics.comp-ph] (2021).45.
W.
Lv
and A.
Henry
, New J. Phys.
18
, 013028
(2016
). 46.
K.
Sääskilahti
, J.
Oksanen
, J.
Tulkki
, A. J. H.
McGaughey
, and S.
Volz
, AIP Adv.
6
, 121904
(2016
). 47.
P. K.
Schelling
, S. R.
Phillpot
, and P.
Keblinski
, J. Appl. Phys.
95
, 6082
(2004
). 48.
S.
Plimpton
, J. Comput. Phys.
117
, 1
(1995
). 49.
M.
Terraneo
, M.
Peyrard
, and G.
Casati
, Phys. Rev. Lett.
88
, 094302
(2002
). 50.
B.
Li
, L.
Wang
, and G.
Casati
, Phys. Rev. Lett.
93
, 184301
(2004
). 51.
N.
Li
, J.
Ren
, L.
Wang
, G.
Zhang
, P.
Hänggi
, and B.
Li
, Rev. Mod. Phys.
84
, 1045
(2012
). 52.
Z.
Fan
(2021). “Graphene/hexagonal-BN grain boundary samples,
” Zenodo. © 2021 Author(s). Published under an exclusive license by AIP Publishing.
2021
Author(s)
You do not currently have access to this content.