Citation: CHEN Yu-Hang, ZHANG Chao-Min, WU Jian-Bao, LIN Qi. Effect of O/N Substitutive Doping on the Band Structure and Transport Properties of the zigzag Boron Nitride Narrow-Nanoribbons[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 567-572. doi: 10.3866/PKU.WHXB201112071 shu

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

1.
College of Fundamental Studies, Shanghai University of Engineering Science, Shanghai 201620, P. R. China

Received Date: 13 October 2011
Available Online: 7 December 2011
Fund Project: 国家自然科学基金(11047164) (11047164) 上海市高校选拔培养优秀青年教师科研专项基金(gjd10023) (gjd10023)上海市教委学科建设项目(11XK11, 2011X34)资助 (11XK11, 2011X34)

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.
- BN nanoribbon,
- O-doping,
- Energy band structure,
- Transport property,
- Negative differential resistance
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沈阳化工大学材料科学与工程学院沈阳 110142