Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (03): 567-572.doi: 10.3866/PKU.WHXB201112071

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Effect of O/N Substitutive Doping on the Band Structure and Transport Properties of the zigzag Boron Nitride Narrow-Nanoribbons

CHEN Yu-Hang, ZHANG Chao-Min, WU Jian-Bao, LIN Qi   

  1. College of Fundamental Studies, Shanghai University of Engineering Science, Shanghai 201620, P. R. China
  • Received:2011-10-13 Revised:2011-11-28 Published:2012-02-23
  • Contact: WU Jian-Bao E-mail:wujianbao@sues.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11047164), Shanghai College Foundation for Excellent Young Teachers of China (gjd10023), and Academic Program of Shanghai Municipal Education Commission, China (11XK11, 2011X34).

Abstract: By performing first-principles calculations and non-equilibrium Green's function, the energy band structure, transmission spectrum and current-voltage characteristics of the O-doping zigzag boron nitride narrow-nanoribbons (z-BNNNRs) were investigated. The calculation results show that O-doping remarkably changes the z-BNNNRs energy band structure and transform the material from a semiconductor to a metal. It is also demonstrated that the system exhibits an obvious negative differential resistance (NDR) characteristic. Further investigations revealed that the position and concentration of O-doping also affected the NDR behavior over a certain range of bias. The negative differential conductance (NDC) for edge-doping is greater than that for middle-doping and the maximum of the NDC increases with an increase of the concentration of O-doping. This special electronic transport property of O-doping z-BNNNRs makes it more suitable as a candidate for molecular devices.

Key words: BN nanoribbon, O-doping, Energy band structure, Transport property, Negative differential resistance

MSC2000: 

  • O641