The influence of hydrogen coverage on the thermal conductivity of typical armchair hydrogen functionalized graphene is investigated using a nonequilibrium molecular dynamics simulation. We also study the effects of easy-rotation of unsupported bonds. We find that the system exhibits a rapid drop in thermal conductivity with hydrogen coverage, where hydrogen coverage down to as little as 2.5% of the graphene carbon atoms reduces the thermal conductivity by about 40%. The simulation results indicate that the effect is due to a reduction in the phonon mean free path.
REFERENCES
1.
A. K.
Geim
and K. S.
Novoselov
, Nature Mater.
6
, 183
(2007
).2.
K. S.
Novoselov
, A. K.
Geim
, S. V.
Morozov
, D.
Jiang
, Y.
Zhang
, S. V.
Dubonos
, I. V.
Grigorieva
, and A. A.
Firsov
, Science
306
, 666
(2004
).3.
Y. W.
Son
, M. L.
Cohen
, and S. G.
Louie
, Nature (London)
444
, 347
(2006
).4.
J. S.
Bunch
, A. M.
van der Zande
, S. S.
Verbridge
, I. W.
Frank
, D. M.
Tanenbaum
, J. M.
Parpia
, H. G.
Craighead
, and P. L.
McEuen
, Science
315
, 490
(2007
).5.
Y. M.
Lin
, K. A.
Jenkins
, A.
Valdes-Garcia
, J. P.
Small
, D. B.
Farmer
, and P.
Avouris
, Nano Lett.
9
, 422
(2009
).6.
F.
Schedin
, A. K.
Geim
, S. V.
Morozov
, E. W.
Hill
, P.
Blake
, M. I.
Katsnelson
, and K. S.
Novoselov
, Nature Mater.
6
, 652
(2007
).7.
A. A.
Balandin
, S.
Ghosh
, W.
Bao
, I.
Calizo
, D.
Teweldebrhan
, F.
Miao
, and C. N.
Lau
, Nano Lett.
8
, 902
(2008
).8.
S.
Ghosh
, I.
Calizo
, D.
Teweldebrhan
, E. P.
Pokatilov
, D. L.
Nika
, A. A.
Balandin
, W.
Bao
, F.
Miao
, and C. N.
Lau
, Appl. Phys. Lett.
92
, 151911
(2008
).9.
Z. X.
Guo
, D.
Zhang
, and X. G.
Gong
, Appl. Phys. Lett.
95
, 163103
(2009
).10.
J.
Lan
, J. W.
Wang
, C. K.
Gan
, and S. K.
Chin
, Phys. Rev. B
79
, 115401
(2009
).11.
B.
Hu
, L.
Yang
, and Y.
Zhang
, Phys. Rev. Lett.
97
, 124302
(2006
).12.
J. N.
Hu
, X. L.
Ruan
, and Y. P.
Chen
, Nano Lett.
9
, 2730
(2009
).13.
N.
Yang
, G.
Zhang
, and B.
Li
, Appl. Phys. Lett.
95
, 033107
(2009
).14.
Q. X.
Pei
, Y. W.
Zhang
, and V. B.
Shenoy
, Carbon
48
, 898
(2010
).15.
C. P.
Ewels
, M. I.
Heggie
, and P. R.
Briddon
, Chem. Phys. Lett.
351
, 178
(2002
).16.
Z. Y.
Liu
, D.
He
, Y. S.
Wang
, H. P.
Wu
, and J. A.
Wang
, Sol. Energy Mater. Sol. Cells
94
, 1196
(2010
).17.
T. T.
Baby
, S. S. J.
Aravind
, T.
Arockiadoss
, R. B.
Rakhi
, and S.
Ramaprabhu
, Sens. Actuators B
145
, 71
(2010
).18.
A.
Ito
and H.
Nakamura
, Thin Solid Films
516
, 6553
(2008
).19.
Y.
Lin
, F.
Ding
, and B. I.
Yakobson
, Phys. Rev. B
78
, 041402
(R) (2008
).20.
M.
Georgakis
, G.
Stavropoulos
, and G. P.
Sakellaropoulos
, Int. J. Hydrogen Energy
32
, 1999
(2007
).21.
X. Y.
Pei
, X. P.
Yang
, and J. M.
Dong
, Phys. Rev. B
73
, 195417
(2006
).22.
W. F.
Li
, M. W.
Zhao
, T.
He
, C.
Song
, X. H.
Lin
, X. D.
Liu
, Y. Y.
Xia
, and L. M.
Mei
, J. Magn. Magn. Mater.
322
, 838
(2010
).23.
S.
Plimpton
, J. Comput. Phys.
117
, 1
(1995
).24.
T.
Tohei
, A.
Kuwabara
, F.
Oba
, and I.
Tanaka
, Phys. Rev. B
73
, 064304
(2006
).25.
J. W.
Jiang
, J. H.
Lan
, J. S.
Wang
, and B.
Li
, J. Appl. Phys.
107
, 054314
(2010
).26.
D. W.
Brenner
, O. A.
Shenderova
, J. A.
Harrison
, S. J.
Stuart
, B.
Ni
, and S. B.
Sinnott
, J. Phys.: Condens. Matter
14
, 783
(2002
).27.
F.
Müller-Plathe
, J. Chem. Phys.
106
, 6082
(1997
).28.
Y.
Xu
, X. B.
Chen
, B. L.
Gu
, and W. H.
Duan
, Appl. Phys. Lett.
95
, 233116
(2009
).29.
A.
Maiti
, G. D.
Mahan
, and S. T.
Pantelides
, Solid State Commun.
102
, 517
(1997
).30.
D. W.
Boukhvalov
, M. I.
Katsnelson
, and A. I.
Lichtenstein
, Phys. Rev. B
77
, 035427
(2008
).31.
J. O.
Sofo
, A. S.
Chaudhari
, and G. D.
Barber
, Phys. Rev. B
75
, 153401
(2007
).32.
B.
Li
, J.
Lan
, and L.
Wang
, Phys. Rev. Lett.
95
, 104302
(2005
).33.
D. L.
Nika
, E. P.
Pokatilov
, A. S.
Askerov
, and A. A.
Balandin
, Phys. Rev. B
79
, 155413
(2009
).© 2011 American Institute of Physics.
2011
American Institute of Physics
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