First-principles study of the size-dependent structural and electronic properties of thick-walled zno nanotubes
文献类型：期刊论文
| 作者 | Xu, Hu3,4; Zhan, Fei5; Rosa, A. L.6; Frauenheim, Th.6; Zhang, R. Q.1,2,3 |
| 刊名 | Solid state communications
 |
| 出版日期 | 2008-12-01 |
| 卷号 | 148期号:11-12页码:534-537 |
| 关键词 | A. nanotubes A. semiconductors D. electronic structure |
| ISSN号 | 0038-1098 |
| DOI | 10.1016/j.ssc.2008.09.056 |
| 通讯作者 | Zhang, r. q.(aprqz@cityu.edu.hk) |
| 英文摘要 | The size dependence of atomic relaxations, formation energies, and electronic structures of hexagonal [0001] zinc oxide (zno) nanotubes with diameters of up to 2.3 nm were studied using density-functional calculations. the formation energies per zn-o pair in thick-walled hexagonal zno nanotubes were found to be mainly dependent on the wall thickness and not on the tube diameter. thick-walled zno nanotubes are energetically more favorable than single-walled zno nanotubes. all zno nanotubes were found to be semiconducting, with band gaps larger than that of bulk zno. it was also found that the wall thickness of zno nanotubes strongly affects their shapes and the energies of the conduction bands, rather than their valence band maxima. (c) 2008 elsevier ltd. all rights reserved. |
| WOS关键词 | ZINC-OXIDE ; FABRICATION ; NANOCABLES ; TRANSITION ; ROUTE |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000261587600012 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373667 |
| 专题 | 物理研究所 |
| 通讯作者 | Zhang, R. Q. |
| 作者单位 | 1.City Univ Hong Kong, Ctr Super Diamond & Adv Films COSDAF, Hong Kong, Hong Kong, Peoples R China 2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 3.Chinese Acad Sci, Tech Inst Phys & Chem, Nanoorgan Photoelect Lab, Beijing 100101, Peoples R China 4.Chinese Acad Sci, Grad Univ, Beijing 100101, Peoples R China 5.Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China 6.Univ Bremen, BCCMS, D-28359 Bremen, Germany |
| 推荐引用方式 GB/T 7714 | Xu, Hu,Zhan, Fei,Rosa, A. L.,et al. First-principles study of the size-dependent structural and electronic properties of thick-walled zno nanotubes[J]. Solid state communications,2008,148(11-12):534-537. |
| APA | Xu, Hu,Zhan, Fei,Rosa, A. L.,Frauenheim, Th.,&Zhang, R. Q..(2008).First-principles study of the size-dependent structural and electronic properties of thick-walled zno nanotubes.Solid state communications,148(11-12),534-537. |
| MLA | Xu, Hu,et al."First-principles study of the size-dependent structural and electronic properties of thick-walled zno nanotubes".Solid state communications 148.11-12(2008):534-537. |
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