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

用第一性原理非平衡格林函数方法研究了O原子掺杂zigzag型硼氮窄纳米带（z-BNNNRs）的能带结构和电子输运特性.研究结果表明：O原子对N原子的替代掺杂使z-BNNNRs的能带结构出现明显变化,体系由半导体转变为金属;O掺杂明显地改变了z-BNNNRs体系的导电性能,在一定的偏压范围内产生明显的负微分电阻（NDR）现象,边缘掺杂比中间掺杂产生更大的负微分电导,进一步的输运性质计算给出的透射谱也印证了这一点.随着掺杂浓度的增加,负微分电导的极值也随之增大....

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Bibliographic Details
Published in物理化学学报 Vol. 28; no. 3; pp. 567 - 572
Main Author 陈余行 张朝民 吴建宝 林琦
Format Journal Article
LanguageChinese
Published 上海工程技术大学基础教学学院,上海,201620 2012
Subjects
氧掺杂
硼氮纳米带
能带结构
负微分电阻
输运性质
能带结构
负微分电阻
硼氮纳米带
输运性质
氧掺杂
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ISSN1000-6818
DOI10.3866/PKU.WHXB201112071

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Summary:用第一性原理非平衡格林函数方法研究了O原子掺杂zigzag型硼氮窄纳米带（z-BNNNRs）的能带结构和电子输运特性.研究结果表明：O原子对N原子的替代掺杂使z-BNNNRs的能带结构出现明显变化,体系由半导体转变为金属;O掺杂明显地改变了z-BNNNRs体系的导电性能,在一定的偏压范围内产生明显的负微分电阻（NDR）现象,边缘掺杂比中间掺杂产生更大的负微分电导,进一步的输运性质计算给出的透射谱也印证了这一点.随着掺杂浓度的增加,负微分电导的极值也随之增大.
Bibliography:11-1892/06
CHEN Yu-Hang ZHANG Chao-Min WU Jian-Bao LIN Qi （College of Fundamental Studies,Shanghai University of Engineering Science,Shanghai 201620,P.R.China）
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 tr
ISSN:1000-6818
DOI:10.3866/PKU.WHXB201112071