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Acta Phys. Chim. Sin.  2012, Vol. 28 Issue (07): 1701-1706    DOI: 10.3866/PKU.WHXB201204172
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Electronic Transport Properties for a Zigzag-Edged Triangular Graphene
ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing
School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, P. R. China
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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 wordsTriangular graphene      Rectifying effect      Electronic transport property      Density functional theory      Non-equilibrium Green?s function method     
Received: 12 January 2012      Published: 17 April 2012
MSC2000:  O641  
Fund:  

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.

Corresponding Authors: ZHANG Zhen-Hua     E-mail: scuzzh@163.com
Cite this article:

ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing. Electronic Transport Properties for a Zigzag-Edged Triangular Graphene. Acta Phys. Chim. Sin., 2012, 28(07): 1701-1706.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201204172     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2012/V28/I07/1701

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