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Chin. Phys. B, 2012, Vol. 21(6): 066803    DOI: 10.1088/1674-1056/21/6/066803
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

Molecular dynamics study of temperature-dependent ripples in monolayer and bilayer graphene on 6H–SiC surfaces

Tang Chao(唐超), Wei Xiao-Lin(魏晓林), Tan Xin(谭歆), Peng Xiang-Yang(彭向阳), Sun Li-Zhong(孙立忠), and Zhong Jian-Xin(钟建新)
Department of Physics & Key Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, China
Abstract  Using classical molecular dynamics and a simulated annealing technique, we show that microscopic corrugations occur in monolayer and bilayer graphene on 6H-SiC substrates. From an analysis of the atomic configurations, two types of microscopic corrugations are identified, namely periodic ripples at room temperature and random ripples at high temperature. Two different kinds of ripple morphologies, each with a periodic structure, occur in the monolayer graphene due to the existence of a coincidence lattice between graphene and the SiC terminated surface (Si- or C-terminated surface). The effect of temperature on microscopic ripple morphology is shown through analysing the roughness of the graphene. A temperature-dependent multiple bonding conjugation is also shown by the broad distribution of the carbon-carbon bond length and the bond angle in the rippled graphene on the SiC surface. These results provide atomic-level information about the rippled graphene layers on the two polar faces of the 6H-SiC substrate, which is useful not only for a better understanding of the stability and structural properties of graphene, but also for the study of the electronic properties of graphene-based devices.
Keywords:  ripples      graphene      molecular dynamics  
Received:  22 June 2011      Revised:  08 November 2011      Accepted manuscript online: 
PACS:  68.65.Pq (Graphene films)  
  68.55.J- (Morphology of films)  
  71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11047135 and 10874143), the Program for New Century Excellent Talents in University (Grant No. NCET-10-0169), and the Research Foundation of Xiangtan University, China (Grant Nos. 09QDZ08 and 10XZX04).
Corresponding Authors:  Tang Chao     E-mail:  tang_chao@xtu.edu.cn

Cite this article: 

Tang Chao(唐超), Wei Xiao-Lin(魏晓林), Tan Xin(谭歆), Peng Xiang-Yang(彭向阳), Sun Li-Zhong(孙立忠), and Zhong Jian-Xin(钟建新) Molecular dynamics study of temperature-dependent ripples in monolayer and bilayer graphene on 6H–SiC surfaces 2012 Chin. Phys. B 21 066803

[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197
[2] Zhang Y, Tan Y W, Stormer H L and Kim P 2005 Nature 438 200
[3] Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V and Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451
[4] Berger C, Song Z, Li X, Wu X, Brown N, Naud C, Mayou D, Li T, Hass J, Marchenkov A N, Conrad E H, First P N and de Heer W A 2006 Science 312 1191
[5] Berger C, Song Z, Li T, Li X, Ogbazghi A Y, Feng R, Dai Z, Marchenkov A N, Conrad E H, First P N and de Heer W A 2004 J. Phys. Chem. B 108 19912
[6] Geim A K and Novoselov K S 2007 Nat. Mater. 6 183
[7] Neto A H C, Guinea F, Peres N M R, Novoselov K S and Geim A K 2009 Rev. Mod. Phys. 81 109
[8] Nomura K and MacDonald A H 2006 Phys. Rev. Lett. 96 256602
[9] Wu J H, Wojciech P and Klaus M 2007 Chem. Rev. 107 718
[10] Mermin N D 1968 Phys. Rev. 176 250
[11] Meyer J C, Geim A K, Katsnelson M I, Novoselov K S, Booth T J and Roth S 2007 Nature 446 60
[12] Fasolino A, Los J H and Katsnelson M I 2007 Nat. Mater. 6 858
[13] Han T W and He P F 2010 Acta Phys. Sin. 59 3408 (in Chinese)
[14] Marchini S, G黱ther S and Wintterlin J 2007 Phys. Rev. B 76 075429
[15] Pan Y, Shi D X and Gao H J 2007 Chin. Phys. 16 3151
[16] N'Diaye A T, Coraux J, Plasa T N, Busse C and Michely T 2008 New. J. Phys. 10 043033
[17] Gao L, Guest J R and Guisinger N P 2010 Nano Lett. 10 3512
[18] Xu K, Cao P and Heath J R 2009 Nano Lett. 9 4446
[19] Dong S L, Christian R, Benjamin K, Klaus K, Ulrich S and Jurgen H S 2008 Nano Lett. 8 4320
[20] Ishigami M, Chen J H, Cullen W G, Fuhre M S and Williams E D 2007 Nano Lett. 7 1643
[21] Ohta T, Bostwick A, McChesney J L, Seyller T, Horn K and Rotenberg E 2007 Phys. Rev. Lett. 98 206802
[22] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[23] Varchon F, Feng R, Hass J, Li X, Nguyen B N, Naud C, Mallet P, Veuillen J Y, Berger C, Conrad E H and Magaud L 2007 Phys. Rev. Lett. 99 126805
[24] Mattausch A and Pankratov O 2007 Phys. Rev. Lett. 99 076802
[25] Varchon F, Mallet P, Veuillen J Y and Magaud L 2008 Phys. Rev. B 77 235412
[26] Tersoff J 1989 Phys. Rev. B 39 5566
[27] Ivashchenko V I, Turchi P E A, Shevchenko V I and Shramko O A 2004 Phys. Rev. B 70 115201
[28] Zhang K W, Stocks G M and Zhong J X 2007 Nanotechnology 18 285703
[29] Meng L J, Zhang K W, Stocks G M and Zhong J X 2007 J. Appl. Phys. 100 126107
[30] Haerle R, Baldereschi A and Galli G 2000 J. Non-Cryst Solids 740 266
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