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

作     者：唐超 魏晓林 谭歆 彭向阳 孙立忠 钟建新 

作者机构：Department of Physics&Key Laboratory for Quantum Engineering and Micro-Nano Energy TechnologyXiangtan University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第6期

页      面：413-420页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：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) the Research Foundation of Xiangtan University,China (Grant Nos. 09QDZ08 and 10XZX04) 

主　　题：ripples graphene molecular dynamics 

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 or~ 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.