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分子动力学研究表面缺陷对硅纳米线杨氏模量的影响
Molecular dynamics study of the effect of surface defect on Young's modulus of silicon nanowires
摘要点击 157  全文点击 48  投稿时间:2017-12-08  修订日期:2018-01-04
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DOI编号  
中文关键词   硅纳米线  分子动力学  表面缺陷  杨氏模量  横截面  晶向
英文关键词   Silicon nanowires  molecular dynamics  surface defect  Young's modulus  cross section  crystal orientation
基金项目   国家自然科学基金
作者单位E-mail
张加宏 南京信息工程大学 zjhnuist@163.com 
陈剑翔 南京信息工程大学  
顾芳 南京信息工程大学 gfnuist@163.com 
李敏 南京信息工程大学  
冒晓莉 南京信息工程大学  
中文摘要
    硅纳米线因受量子尺寸效应与表面效应的影响而具有奇特的力、电及其耦合特性,成为了纳米电子器件的核心构件.然而在硅纳米线的制备过程中,表面产生缺陷不可避免.因此本文采用分子动力学方法着重研究了表面缺陷浓度对不同横截面形状(正方形、六角形和三角形)的[110]晶向和[111]晶向硅纳米线杨氏模量的影响.研究结果表明,当硅纳米线仅有单一表面缺陷时,不同晶向硅纳米线的杨氏模量均随表面缺陷浓度增加而迅速单调减小.当表面缺陷浓度为10%时,杨氏模量的减小幅度在10%-20%之间,减小幅度的差异与硅纳米线的晶向以及横截面形状密切相关.当存在多个表面缺陷时,杨氏模量随着缺陷浓度的增加表现出了不同程度的波动趋势.三角形截面硅纳米线的杨氏模量波动幅度最大,正方形截面的波动较小,即表面缺陷分布的不同对正方形截面硅纳米线的杨氏模量影响较小,这表明表面缺陷的影响与其分布及硅纳米线的横截面形状密切相关.通过与实验结果对比,本文的研究结果揭示了表面缺陷是导致硅纳米线杨氏模量实验值变小的重要因素,因此在表征硅纳米线的力学性能时,需要考虑表面缺陷的影响.
英文摘要
    Due to the influence of quantum size effect and surface effect, silicon nanowires (SiNWs) have unique mechanical, electrical and coupling properties, and thus become core components of nanoelectronic devices. However, surface defects are inevitable in the preparation of SiNWs. In this paper, the effects of the surface defect concentration on Young's moduli of SiNWs with different cross-section shapes (squares, hexagons and triangles) along the [110] and [111] crystal orientations were investigated by molecular dynamics method. The results show that when the SiNW has only one surface defect on the surface, Young's moduli of SiNW in different crystal orientations decrease linearly with the increase of the defect concentration. When the surface defect concentration is 10%, the decrease of Young's modulus is between 10% and 20%, which is closely related to the crystal orientation and cross-section shape of SiNW. When there are multiple surface defects, Young's moduli show the different fluctuation trends with the increase of defect concentration. Young's modulus of the triangular SiNW fluctuates the most, and the variation of the square SiNW is small, that is to say, the difference of the defect distribution has little effect on Young's modulus of the square SiNW, which indicates that the effect of surface defects is closely related to their distributions and cross-section shape. By comparing with experimental results, our results reveal that surface defects are an important factor that leads to the small Young's modulus experimental value of SiNW. Therefore, when characterizing the mechanical properties of SiNW, the effects of surface defects need to be considered.

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