O/N替代掺杂对zigzag型硼氮窄纳米带能带及输运特性的影响

doi:10.3866/PKU.WHXB201112071

Abstract

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

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

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

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