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    188宝金博页面版: Large-Scale Ab Initio Study of Size, Shape, and Doping Effects on Electronic Structure of Nanocrysta

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    内容提示： Large-Scale Ab Initio Study of Size, Shape,and Doping Effects on Electronic Structureof NanocrystalsJingbo Li and Su-Huai WeiAbstract(QWs), often contain from a few thousands to more than 106atoms. It has beena great challenge to calculate the electronic structure of these large nanosystemsusing self-consistent first-principles method. In this chapter, recent development ofcalculations of nanocrystal physical properties using the large-scale ab initio pseu-dopotential or charge-patching methods is reviewed...

    文档格式：PDF | 页数：19 | 浏览次数：38 | 上传日期：2015-01-01 15:56:43 | 文档星级：
    Large-Scale Ab Initio Study of Size, Shape,and Doping Effects on Electronic Structureof NanocrystalsJingbo Li and Su-Huai WeiAbstract(QWs), often contain from a few thousands to more than 106atoms. It has beena great challenge to calculate the electronic structure of these large nanosystemsusing self-consistent first-principles method. In this chapter, recent development ofcalculations of nanocrystal physical properties using the large-scale ab initio pseu-dopotential or charge-patching methods is reviewed. The calculated size-dependentexciton energies and absorption spectra of QDs and QWs are in good agreementwith experiments. The calculated ratios of bandgap increases between QWs andQDs are found to be material-dependent, and for most direct bandgap materials,this ratio is close to 0.586, as predicted by simple effective-mass approximation.We show that the electronic structure of a nanocrystal can be tuned not only by itssize, but also by its shape. Therefore, the shape can be used as an efficient way tocontrol the electronic structure of the nanocrystals. Changing the shape is expectedto be more flexible and provides more variety of the electronic states than simplychanging the size of the system. The special features of the electronic states obtainedin different shapes of the nanocrystals can be used in various device applications.We also show that defect properties in QDs could be significantly different fromthose in bulk semiconductors. For example, although negatively charged DX–cen-ter is unstable in bulk GaAs:Si with respect to the tetrahedral coordinated SiGa–,when the dot size is small enough, it becomes stable.Semiconductor nanocrystals, such as quantum dots (QDs) and wiresContents1 Introduction2 Method of Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . .3 Size Dependence of Exciton Energies and Absorption Spectra . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .194195196J. Li (B)State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, ChineseAcademy of Sciences, P. O. Box 912, Beijing 100083, Chinae-mail: jbli@semi.ac.cn193Z.M. Wang (ed.), Toward Functional Nanomaterials, Lecture Notesin Nanoscale Science and Technology 5, DOI 10.1007/978-0-387-77717-7 5,C ?Springer Science+Business Media, LLC 2009

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