物理化学学报 >> 2011, Vol. 27 >> Issue (05): 1103-1107.doi: 10.3866/PKU.WHXB20110521

理论与计算化学 上一篇    下一篇

孔洞石墨烯纳米带的电子输运性质

孙大立1, 彭盛霖1, 欧阳俊1, 欧阳方平1,2   

  1. 1. 中南大学物理科学与技术学院, 长沙 410083;
    2. 北京大学化学与分子工程学院, 北京分子科学国家实验室, 北京 100871
  • 收稿日期:2010-12-12 修回日期:2011-01-15 发布日期:2011-04-28
  • 通讯作者: 欧阳方平 E-mail:ouyangyh@pku.edu.cn
  • 基金资助:

    中国博士后科学基金特别资助项目(201003009, 20090460145), 中央高校基本科研业务费(201012200053), 湖南省科技计划项目(2010DFJ411)和中南大学理科发展基金(08SDF02, 09SDF09)资助

Electronic Transport Properties of Graphene Nanoribbons with Nanoholes

SUN Da-Li1, PENG Sheng-Lin1, OUYANG Jun1, OUYANG Fang-Ping1,2   

  1. 1. School of Physics Science and Technology, Central South University, Changsha 410083, P. R. China;
    2. College of Chemistry and Molecular Engineering, Beijing National Laboratory for Molecular Sciences, Peking University, Beijing 100871, P. R. China
  • Received:2010-12-12 Revised:2011-01-15 Published:2011-04-28
  • Contact: OUYANG Fang-Ping E-mail:ouyangyh@pku.edu.cn
  • Supported by:

    The project was supported by the China Postdoctoral Science Foundation (201003009, 20090460145), Fundamental Research Funds for the Central Universities, China (201012200053), Science and Technology Program of Hunan Province, China (2010DFJ411), and Science Develop Foundation of Central South University, China (08SDF02, 09SDF09).

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摘要：

基于密度泛函理论的计算模拟, 对含有孔洞的zigzag型石墨烯纳米带(N=17, N为碳链数目)结构进行优化, 进一步计算得到体系存在不同孔洞时的电子输运性质. 研究结果表明: 当存在单个孔洞时, 体系的导电性不仅与量子限域效应有关, 还受到孔洞对称性的束缚, 且斜向对称比纵向对称受到的束缚更大; 对于双孔洞的情况, 由于孔洞间的耦合作用, 体系的导电性在较大距离范围内大体上随孔洞间距的增大而增强, 同时会出现一些量子现象, 这可用一维对称双势垒模型来解释.

关键词: 石墨烯纳米带, 纳米孔洞, 量子限域效应, 对称性

Abstract:

Based on the density of the general theory, the structures of ziqzag graphene nanoribbons (ZGNRs) (N=17, N is the number of carbon chain) with nanoholes are optimized and then get the transport property of the electrons in these systems with different holes through the calculation. The results show that the conductance is not only related to the quantum confinement effect, but also confined by the symmetry of the hole and the configuration of the diagonal symmetry is larger than the longitudinal symmetry′s in the presence of a single-hole. In the case of two holes, the conduction of the system is advanced with the growth of the distance between the two holes because of the coupling effect. At the same time, we can get some quantum phenomenon which can be explained by the model of one- dimensional double barrier.

Key words: Graphene nanoribbon, Nanoholes, Quantum confinement effect, Symmetry