First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

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	First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO
	Huang, GY ; Wang, CY ; Wang, JT
刊名	CHINESE PHYSICS B
	2010
卷号	19 期号:1
关键词	CRYSTAL ZINC-OXIDE AUGMENTED-WAVE METHOD OXYGEN DIFFUSION SELF-DIFFUSION SINGLE
ISSN号	1674-1056
通讯作者	Huang, GY: Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China.
中文摘要	A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO was performed. The O vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.
收录类别	SCI
资助信息	Ministry of Science and Technology of China [2006CB605102]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/38242]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Huang, GY,Wang, CY,Wang, JT. First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO[J]. CHINESE PHYSICS B,2010,19(1).
APA	Huang, GY,Wang, CY,&Wang, JT.(2010).First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO.CHINESE PHYSICS B,19(1).
MLA	Huang, GY,et al."First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO".CHINESE PHYSICS B 19.1(2010).