Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study

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	Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study
	G. Y. Huang; C. Y. Wang; J. T. Wang
	2009
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	105 期号:7
摘要	Based on ab initio total energy calculations, the diffusion mechanisms of group-III elements (B, Al, Ga, and In) in ZnO are investigated. The activation energy of vacancy-assisted mechanism consists of formation energy of Zn vacancy (V(Zn)), binding energy between the dopants and V(Zn), as well as effective diffusion energy barrier of the dopants in ZnO. The effective diffusion energy barriers of B, Al, Ga, and In are estimated to be 1.12, 1.76, 1.45, and 1.06 eV for in-plane diffusion, and 1.12, 2.19, 1.80, and 1.06 eV for out-of-plane diffusion, respectively. The binding energies are estimated to be -0.66, -0.52, -0.48, and -0.43 eV for B-, Al-, Ga-, and In-V(Zn) pairs, showing a size decreasing behavior. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3103307]
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	Augmented-wave Method Crystals Lattices
URL	查看原文
WOS记录号	WOS:000266633500014
引用统计	被引频次：18[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/321006/31978
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. Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study[J]. Journal of Applied Physics,2009,105(7).
APA	G. Y. Huang,C. Y. Wang,&J. T. Wang.(2009).Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study.Journal of Applied Physics,105(7).
MLA	G. Y. Huang,et al."Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study".Journal of Applied Physics 105.7(2009).