Role of Confinement on Diffusion Barriers in Semiconductor Nanocrystals

被引：24

作者：

Chan, Tzu-Liang ^{[1
]}

Zayak, Alexey T. ^{[1
]}

Dalpian, Gustavo M. ^{[2
]}

Chelikowsky, James R. ^{[1
,3
,4
]}

机构：

[1] Univ Texas Austin, Inst Computat Engn & Sci, Ctr Computat Mat, Austin, TX 78712 USA

[2] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Santo Andre Sao Paulo, Brazil

[3] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA

[4] Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 02期

基金：

美国国家科学基金会; 巴西圣保罗研究基金会;

关键词：

ELECTRON-GAS; MAGNETIC SEMICONDUCTORS;

D O I：

10.1103/PhysRevLett.102.025901

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We find that quantum size effects not only play an important role in the electronic properties of defects in semiconductor nanocrystals, but also strongly affect the incorporation of defect atoms into the nanocrystals. In particular, using ab initio methods based on density functional theory, we predict that Mn defects will be energetically driven towards the surface of CdSe and ZnSe nanocrystals, and that the diffusion barrier of a Mn interstitial defect in a CdSe nanocrystal will be significantly lower than that in the bulk.

引用

页数：4

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