A theoretical analysis of the thermal conductivity of hydrogenated graphene

Carbon

Volumn 49, Issue 14, 2011, Pages 4752-4759

  Pei, Qing Xiang ^a   Sha, Zhen Dong ^a   Zhang, Yong Wei ^a  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN DISTRIBUTION; NANOELECTRONIC DEVICES; NONEQUILIBRIUM MOLECULAR DYNAMICS; PERCOLATION THEORY; PHONON MODE; RULE OF MIXTURE;

GRAPHENE; HEAT FLUX; HYDROGENATION; MOLECULAR DYNAMICS; NANOELECTRONICS; SOLVENTS;

THERMAL CONDUCTIVITY;

EID: 80051800696     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2011.06.083     Document Type: Article

References (55)

1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, and S.V. Dubonos Electric field effect in atomically thin carbon films Science 306 5659 2004 666 669 (Pubitemid 39440910)
2. C. Soldano, A. Mahmood, and E. Dujardin Production, properties and potential of graphene Carbon 48 8 2010 2127 2150
3. A.K. Geim, and K.S. Novoselov The rise of graphene Nat Mater 6 3 2007 183 191 (Pubitemid 46353764)
4. A.K. Geim, and P. Kim Carbon wonderland Sci Am 298 4 2008 90 97 (Pubitemid 351665254)
5. D.W. Boukhvalov, and M.I. Katsnelson Chemical functionalization of graphene J Phys Condens Matter 21 34 2009 344205 344212
6. Y.L. Lee, S. Kim, C. Park, J. Ihm, and Y.W. Son Controlling half-metallicity of graphene nanoribbons by using a ferroelectric polymer ACS Nano 4 3 2010 1345 1350
7. K.P. Loh, Q.L. Bao, P.K. Ang, and J.X. Yang The chemistry of graphene J Mater Chem 20 12 2010 2277 2289
8. Z.F. Wang, Q.X. Li, H.X. Zheng, H. Ren, H.B. Su, and Q.W. Shi Tuning the electronic structure of graphene nanoribbons through chemical edge modification: a theoretical study Phys Rev B 75 11 2007 113406 113410
9. Boukhvalov DW, Katsnelson MI, Lichtenstein AI. Hydrogen on graphene: electronic structure, total energy, structural distortions and magnetism from first-principles calculations. Phys Rev B 2008;77(3):035427-14.
10. J.D. Jones, K.K. Mahajan, W.H. Williams, P.A. Ecton, Y. Mo, and J.M. Perez Formation of graphane and partially hydrogenated graphene by electron irradiation of adsorbates on graphene Carbon 48 8 2010 2335 2340
11. J.O. Sofo, A.S. Chaudhari, and G.D. Barber Graphane: a two-dimensional hydrocarbon Phys Rev B 75 15 2007 153401 153404
12. S. Ryu, M.Y. Han, J. Maultzsch, T.F. Heinz, P. Kim, and M.L. Steigerwald Reversible basal plane hydrogenation of graphene Nano Lett 8 12 2008 4597 4602
13. D.K. Samarakoon, and X.Q. Wang Chair and twist-boat membranes in hydrogenated graphene ACS Nano 3 12 2009 4017 4022
14. D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P. Blake, and M.P. Halsall Control of graphene's properties by reversible hydrogenation: evidence for graphane Science 323 5914 2009 610 613
15. T. Roman, W.A. Dino, H. Nakanishi, H. Kasai, T. Sugimoto, and K. Tange Hydrogen pairing on graphene Carbon 45 1 2007 218 220 (Pubitemid 47017052)
16. A.K. Singh, and B.I. Yakobson Electronics and magnetism of patterned graphene nanoroads Nano Lett 9 4 2009 1540 1543
17. R. Balog, B. Jorgensen, L. Nilsson, M. Andersen, E. Rienks, and M. Bianchi Bandgap opening in graphene induced by patterned hydrogen adsorption Nat Mater 9 4 2010 315 319
18. G. Fiori, S. Lebegue, A. Betti, P. Michetti, M. Klintenberg, and O. Eriksson Simulation of hydrogenated graphene field-effect transistors through a multiscale approach Phys Rev B 82 15 2010 153404 153408
19. A.A. Balandin, S. Ghosh, W.Z. Bao, I. Calizo, D. Teweldebrhan, and F. Miao Superior thermal conductivity of single-layer graphene Nano Lett 8 3 2008 902 907
20. W.W. Cai, A.L. Moore, Y.W. Zhu, X.S. Li, S.S. Chen, and L. Shi Thermal transport in suspended and supported monolayer graphene grown by chemical vapor deposition Nano Lett 10 5 2010 1645 1651
21. S. Ghosh, I. Calizo, D. Teweldebrhan, E.P. Pokatilov, D.L. Nika, and A.A. Balandin Extremely high thermal conductivity of graphene: prospects for thermal management applications in nanoelectronic circuits Appl Phys Lett 92 15 2008 151911 151913
22. E. Pop, D. Mann, Q. Wang, K. Goodson, and H. Dai Thermal conductance of an individual single-wall carbon nanotube above room temperature Nano Lett 6 1 2006 96 100 (Pubitemid 43166108)
23. Z.X. Guo, D. Zhang, and X.G. Gong Thermal conductivity of graphene nanoribbons Appl Phys Lett 95 16 2009 163103 163106
24. J. Lan, J.S. Wang, C.K. Gan, and S.K. Chin Edge effects on quantum thermal transport in graphene nanoribbons: tight-binding calculations Phys Rev B 79 11 2009 115401 115405
25. J.N. Hu, X.L. Ruan, and Y.P. Chen Thermal conductivity and thermal rectification in graphene nanoribbons: a molecular dynamics study Nano Lett 9 7 2009 2730 2735
26. Jiang JW, Wang JW, Li B. Thermal conductance of graphene and dimerite. Phys Rev B 2009:79(20):205418-14.
27. V. Varshney, S.S. Patnaik, A.K. Roy, G. Froudakis, and B.L. Farmer Modeling of thermal transport in pillared-graphene architectures ACS Nano 4 2 2010 1153 1161
28. Z. Wei, Z. Ni, K. Bi, M. Chen, and Y. Chen In-plane lattice thermal conductivities of multilayer graphene films Carbon 49 8 2011 2653 2658
29. G. Zhang, and B. Li Thermal conductivity of nanotubes revisited: effects of chirality, isotope impurity, tube length, and temperature J Chem Phys 123 11 2005 114714 114718
30. Z. Wang, D. Tang, X. Zheng, W. Zhang, and Y. Zhu Length-dependent thermal conductivity of single-wall carbon nanotubes: prediction and measurements Nanotechnology 18 47 2007 475714 475718
31. S. Maruyama A molecular dynamics simulation of heat conduction in finite length SWNTs Physica B 323 1 2002 193 195 (Pubitemid 35019027)
32. Chien SK, Yang YT, Chen CK. Influence of hydrogen functionalization on thermal conductivity of graphene: nonequilibrium molecular dynamics simulations. Appl Phys Lett 2011;98(3):033107-10.
33. F. Muller-Plathe A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity J Chem Phys 106 14 1997 6082 6085
34. J. Che, T. Cagin, and W.A. Goddard Thermal conductivity of carbon nanotubes Nanotechnology 11 2 2000 65 69
35. S.J. Stuart, A.B. Tutein, and J.A. Harrison A reactive potential for hydrocarbons with intermolecular interactions J Chem Phys 112 14 2000 6472 6486
36. S.J. Plimpton Fast parallel algorithms for short-range molecular dynamics J Comp Phys 117 1 1995 1 19
37. D.W. Brenner The art and science of an analytic potential Phys Status Solidi B 217 1 2000 23 40
38. N. Wei, L. Xu, H.Q. Wang, and J.C. Zheng Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility Nanotechnology 22 10 2011 105705 105711
39. Z.P. Xu, and M.J. Buehler Nanoengineering heat transfer performance at carbon nanotube interfaces ACS Nano 3 9 2009 2767 2775
40. Q.X. Pei, Y.W. Zhang, and V.B. Shenoy A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene Carbon 48 3 2010 898 904
41. A. Strachan, E.M. Kober, A.C.T. van Duin, J. Oxgaard, and W.A. Goddard Thermal decomposition of RDX from reactive molecular dynamics J Chem Phys 122 5 2005 054502 054510
42. D. Sen, K.S. Novoselov, P.M. Reis, and M.J. Buehler Tearing graphene sheets from adhesive substrates produces tapered nanoribbons Small 6 10 2010 1108 1116
43. Jiang JW, Wang JS, Li B. Topological effect on thermal conductivity in graphene. J Appl Phys 2010;108(6):064307-12.
44. Pei QX, Zhang YW, Shenoy VB. Mechanical properties of methyl functionalized graphene. Nanotechnology 2010;21(11):115709-16.
45. R. Pan, Z. Xu, Z. Zhu, and Z. Wang Thermal conductivity of functionalized single-wall carbon nanotubes Nanotechnology 18 28 2007 285704 285708
46. P.N. Suding, and R.M. Ziff Site percolation thresholds for archimedean lattices Phys Rev E 60 1 1999 275 283 (Pubitemid 129691186)
47. Kong LT. Phonon dispersion measured directly from molecular dynamics simulations. Comput Phys Commun 2011, doi: 10.1016/j.cpc.2011.04.019.
48. L.T. Kong, and L.J. Lewis Surface diffusion coefficients: substrate dynamics matters Phys Rev B 77 16 2008 165422 165425
49. Z. Xu, and M.J. Buehler Strain controlled thermomutability of single-walled carbon nanotubes Nanotechnology 20 18 2009 185701 185706
50. H. Peelaers, A.D. Hernandez-Nieves, O. Leenaerts, B. Partoens, and F.M. Peeters Vibrational properties of graphene fluoride and graphane Appl Phys Lett 98 2011 051914 051917
51. J.R. Gaier, Y. YoderVandenberg, S. Berkebile, H. Stueben, and F. Balagadde The electrical and thermal conductivity of woven pristine and intercalated graphite fiber-polymer composites Carbon 41 12 2003 2187 2193
52. R. Nayak, P.T. Dora, and A. Satapathy A computational and experimental investigation on thermal conductivity of particle reinforced epoxy composites Comput Mater Sci 48 3 2010 576 581
53. D.G. Cahill, W.K. Ford, K.E. Goodson, G.D. Mahan, A. Majumdar, and H.J. Maris Nanoscale thermal transport J Appl Phys 93 2 2003 793 818
54. D.W. Boukhvalov Modeling of hydrogen and hydroxyl group migration on graphene Phys Chem 12 47 2010 15367 15371
55. Ao ZM, Hernandez-Nieves AD, Peeters FM, Li S. Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons. Appl Phys Lett 2010;97(23):233109-12.