First-principles study of diffusion of zinc vacancies and interstitials in ZnO

IMR OpenIR

	First-principles study of diffusion of zinc vacancies and interstitials in ZnO
	G. Y. Huang; C. Y. Wang; J. T. Wang
	2009
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	149 期号:5-6 页码:199-204
摘要	A comprehensive investigation of zinc vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Zinc interstitial is found to diffuse efficiently with a small barrier, 0.3-0.5 eV. Therein, the diffusion perpendicular to c axis tends to occur via an interstitial mechanism, and the diffusion parallel to c axis tends to occur via a kick-out mechanism. The diffusion of the zinc vacancy is found to be isotropic, and the migration barrier of the zinc vacancy is about 1.0 eV. Based on our results, zinc vacancies are responsible for the self-diffusion of zinc for n-type ZnO. (c) 2008 Elsevier Ltd. All rights reserved.
部门归属	[huang, gui-yang; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wang, jian-tao] chinese acad sci, inst phys, beijing 100080, peoples r china.;huang, gy (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china;huanggy04@mails.tsinghua.edu.cn
关键词	Semiconductors Point Defects Thermodynamic Properties Electron-irradiated Gan Augmented-wave Method Optical-detection Oxide Resonance
URL	查看原文
WOS记录号	WOS:000262795900006
引用统计	被引频次：49[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31979
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Huang,C. Y. Wang,J. T. Wang. First-principles study of diffusion of zinc vacancies and interstitials in ZnO[J]. Solid State Communications,2009,149(5-6):199-204.
APA	G. Y. Huang,C. Y. Wang,&J. T. Wang.(2009).First-principles study of diffusion of zinc vacancies and interstitials in ZnO.Solid State Communications,149(5-6),199-204.
MLA	G. Y. Huang,et al."First-principles study of diffusion of zinc vacancies and interstitials in ZnO".Solid State Communications 149.5-6(2009):199-204.