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

doi:10.1088/1674-1056/21/6/066803

中国物理B ›› 2012, Vol. 21 ›› Issue (6): 66803-066803.doi: 10.1088/1674-1056/21/6/066803

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

唐超, 魏晓林, 谭歆, 彭向阳, 孙立忠, 钟建新

Department of Physics & Key Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, China

收稿日期:2011-06-22 修回日期:2011-11-08 出版日期:2012-05-01 发布日期:2012-05-01
基金资助:
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).

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

Received:2011-06-22 Revised:2011-11-08 Online:2012-05-01 Published:2012-05-01
Contact: Tang Chao E-mail:tang_chao@xtu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: ripples, graphene, molecular dynamics

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.

Key words: ripples, graphene, molecular dynamics

中图分类号: (Graphene films)

68.65.Pq

68.55.J- (Morphology of films) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

唐超, 魏晓林, 谭歆, 彭向阳, 孙立忠, 钟建新. Molecular dynamics study of temperature-dependent ripples in monolayer and bilayer graphene on 6H–SiC surfaces[J]. 中国物理B, 2012, 21(6): 66803-066803.

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[J]. Chin. Phys. B, 2012, 21(6): 66803-066803.

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

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

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