First-principles studies of the atomic reconstructions of CdSe (001) and (111) surfaces
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu ; Y. B. Li |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2009 |
| 卷号 | 21期号:9 |
| 关键词 | ab-initio calculations ii-vi-compounds electronic-structure wurtzite cdse gaas(100) surfaces cleavage faces thin-film nanocrystals cdte dependence |
| ISSN号 | 0953-8984 |
| 中文摘要 | 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). |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32632]  |
| 专题 | 金属研究所_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[J]. Journal of Physics-Condensed Matter,2009,21(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). |
入库方式： OAI收割
来源：金属研究所
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