Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (07): 1701-1706.doi: 10.3866/PKU.WHXB201204172

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Transport Properties for a Zigzag-Edged Triangular Graphene

ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing   

  1. School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, P. R. China
  • Received:2012-01-12 Revised:2012-04-16 Published:2012-06-07
  • Contact: ZHANG Zhen-Hua E-mail:scuzzh@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (61071015, 61101009), Hunan Provincial Innovation Foundation for Postgraduate, China (CX2011B367), and Construct Program of the Key Discipline in Hunan Province, China.

Abstract:

Based on the density functional theory and the non-equilibrium Green?s function method, the electronic transport properties of zigzag-edged triangular graphene were studied systematically. The results revealed that the current-voltage (I-V) characteristics and rectifying effects were closely related to the geometric size and the type of atoms terminated at the edges of triangular graphene. In the case of Hand S- terminated edges, a small triangular graphene had a large current but with a small rectifying ratio. Although the current increased, the rectifying behavior was lowered when H atoms at the edges of the structure were replaced by O atoms. Deeper analysis demonstrated that such a rectification was caused by the asymmetry in the spatial distribution of the frontier orbitals and an asymmetric movement on the molecular-level in triangular graphene under positive and negative biases. It is of great significance that our investigations develop a thorough understanding of the basic physical properties of a triangular graphene.

Key words: Triangular graphene, Rectifying effect, Electronic transport property, Density functional theory, Non-equilibrium Green?s function method

MSC2000: 

  • O641