First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces

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	First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces; First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces
	L. Zhu; K. L. Yao; Z. L. Liu; Y. B. Li
	2009 ; 2009
发表期刊	Journal of Physics-Condensed Matter ; Journal of Physics-Condensed Matter
ISSN	0953-8984 ; 0953-8984
卷号	21 期号:9
摘要	We have performed the first-principles total-energy calculations to investigate (2 x 1), (1 x 2), (2 x 2), (4 x 2) and (2 x 4) reconstructions of Cd- and Se-terminated CdSe(001) and (111) surfaces as a function of the surface stoichiometry and the Cd chemical potential. We find that there exist Cd dimers on the (001) surface and Se tetramers on the (111) surface. Comparing surface formation energies as a function of the Cd chemical potential mu(Cd), we find the Cd- vacancy and Se-vacancy (2 x 2) structures to be energetically favorable for the Cd- terminated (001) surface at high mu(Cd) and Se-terminated (001) surface at low mu(Cd), respectively. In contrast, an Se-tetramer (2 x 4) structure is more favorable than the vacancy structure for the Se-terminated CdSe(111) surface almost in the whole region of allowed mu(Cd).; We have performed the first-principles total-energy calculations to investigate (2 x 1), (1 x 2), (2 x 2), (4 x 2) and (2 x 4) reconstructions of Cd- and Se-terminated CdSe(001) and (111) surfaces as a function of the surface stoichiometry and the Cd chemical potential. We find that there exist Cd dimers on the (001) surface and Se tetramers on the (111) surface. Comparing surface formation energies as a function of the Cd chemical potential mu(Cd), we find the Cd- vacancy and Se-vacancy (2 x 2) structures to be energetically favorable for the Cd- terminated (001) surface at high mu(Cd) and Se-terminated (001) surface at low mu(Cd), respectively. In contrast, an Se-tetramer (2 x 4) structure is more favorable than the vacancy structure for the Se-terminated CdSe(111) surface almost in the whole region of allowed mu(Cd).
部门归属	[zhu, l.; yao, k. l.; liu, z. l.; li, y. b.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [zhu, l.] huazhong univ sci & technol, sch optoelect sci & engn, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;wl-z141@163.com klyao@hust.edu.cn ; [zhu, l.; yao, k. l.; liu, z. l.; li, y. b.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [zhu, l.] huazhong univ sci & technol, sch optoelect sci & engn, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;wl-z141@163.com klyao@hust.edu.cn
关键词	Ab-initio Calculations Ab-initio Calculations Ii-vi-compounds Ii-vi-compounds Electronic-structure Electronic-structure Wurtzite Wurtzite Cdse Cdse Gaas(100) Surfaces Gaas(100) Surfaces Cleavage Faces Cleavage Faces Thin-film Thin-film Nanocrystals Nanocrystals Cdte Cdte Dependence Dependence
URL	查看原文 ; 查看原文
WOS记录号	WOS:000263414800002 ; WOS:000263414800002
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/321006/32632
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu,et al. First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces, First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces[J]. Journal of Physics-Condensed Matter, Journal of Physics-Condensed Matter,2009, 2009,21, 21(9).
APA	L. Zhu,K. L. Yao,Z. L. Liu,&Y. B. Li.(2009).First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces.Journal of Physics-Condensed Matter,21(9).
MLA	L. Zhu,et al."First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces".Journal of Physics-Condensed Matter 21.9(2009).