First-principles study of extensive dopants in wurtzite ZnO

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	First-principles study of extensive dopants in wurtzite ZnO
	Huang, GY ; Wang, CY ; Wang, JT
刊名	PHYSICA B-CONDENSED MATTER
	2010
卷号	405 期号:1 页码:158
关键词	AUGMENTED-WAVE METHOD
ISSN号	0921-4526
通讯作者	Huang, GY: Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China.
中文摘要	Based on comprehensive calculations of the transition energy levels for extensive dopant substitutional (H, Li, Na, K, Ag, B, Al, Ga, In, N, P, As, Sb, Bi, F, Cl, Br, I), we illustrate and check the validity of the first-principle calculations based on GGA and GGA+U correction method. The results indicate that there still exist large limits for quantitative correct results of first-principle calculations. Nevertheless, some qualitative useful information can be obtained by such calculations. Based on our calculation results, Li(Zn), Na(Zn), K(Zn), N(Zn) and Ag(Zn) have the shallowest transition energy level (0/1-) for p-type doping, from shallow to deep. (C) 2009 Elsevier B.V. All rights reserved.
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/311004/38246]
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 extensive dopants in wurtzite ZnO[J]. PHYSICA B-CONDENSED MATTER,2010,405(1):158.
APA	Huang, GY,Wang, CY,&Wang, JT.(2010).First-principles study of extensive dopants in wurtzite ZnO.PHYSICA B-CONDENSED MATTER,405(1),158.
MLA	Huang, GY,et al."First-principles study of extensive dopants in wurtzite ZnO".PHYSICA B-CONDENSED MATTER 405.1(2010):158.