Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation

	Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation
其他题名	论文其他题名
	Gai Y. Q.; Yao B.; Li Y. F.; Lu Y. M.; Shen D. Z.; Zhang J. Y.; Zhao D. X.; Fan X. W.; Cui T.
	2008
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	372 期号:30 页码:5077-5082
摘要	The formation energies and transition energy levels of native point defects in wurtzite ZnO under applied hydrostatic pressure are calculated using the first-principle band-structure methods. We find that the pressure coefficient of the (2+/0) level for oxygen vacancy is larger than that of the (2+/1+) level for zinc interstitial, which demonstrates that the donor level of oxygen vacancy is deeper than that of zinc interstitial, therefore the latter is the more probable electron resource in native n-type ZnO. And the significantly different pressure dependence of the transition levels between them can be used to determine the origin of the green luminescence center in ZnO. Zinc octahedral interstitial and oxygen tetrahedral interstitial configurations became the dominant defects under 5 GPa at their favorable growth conditions, respectively. The formation of defects under applied pressure is the result of fine interplay between internal strains, charges on the defects and applied external pressures. (c) 2008 Elsevier B.V. All rights reserved.
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/24840
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Gai Y. Q.,Yao B.,Li Y. F.,et al. Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation[J]. Physics Letters A,2008,372(30):5077-5082.
APA	Gai Y. Q..,Yao B..,Li Y. F..,Lu Y. M..,Shen D. Z..,...&Cui T..(2008).Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation.Physics Letters A,372(30),5077-5082.
MLA	Gai Y. Q.,et al."Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation".Physics Letters A 372.30(2008):5077-5082.

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