The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods

被引：7

作者：

Beckman, S. P. ^{[1
,2
]}

Chelikowsky, James R. ^{[1
,2
,3
]}

机构：

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

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

[3] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08855 USA

来源：

PHYSICA B-CONDENSED MATTER | 2007年 / 401卷

基金：

美国国家科学基金会;

关键词：

theory; nano-structures; vacancies; diffusion;

D O I：

10.1016/j.physb.2007.09.016

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/ pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have lower energy in smaller crystals. In a 2 nm nano-crystal the energy to form a Frenkel pair is 1.7 eV and the energy to form a vacancy is no larger than 2.3 eV. The energy barrier for vacancy diffusion is examined via a nudged elastic band algorithm. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：537 / 540

页数：4

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