First-principles calculations of atomic and electronic properties of zno nanostructures
文献类型：期刊论文
| 作者 | Xu, H.2,3; Fan, W.2,3; Fang, D.2,3; Rosa, A. L.1; Frauenheim, Th.1; Zhang, R. Q.4,5 |
| 刊名 | Physica status solidi b-basic solid state physics
 |
| 出版日期 | 2010-10-01 |
| 卷号 | 247期号:10页码:2581-2593 |
| 关键词 | Defects Density-functional theory Electronic structure Zno |
| ISSN号 | 0370-1972 |
| DOI | 10.1002/pssb.201046204 |
| 通讯作者 | Rosa, a. l.(darosa@bccms.uni-bremen.de) |
| 英文摘要 | We employ density functional theory within the generalized-gradient approximation to investigate the formation energies and atomic and electronic structure of zno nanowires and nanotubes (nts). we find that relaxation on the facets of the bare wires are very similar to those in nonpolar (1010) surfaces and play an important role in stabilizing the nanowires. all bare wires are found to be semiconducting with band gaps larger than that in bulk zno. we further investigated hydrogen and water adsorption on zno nanowires. we find that the electronic structure of zno nanowires can be tuned by hydrogen adsorption and that adsorption of water leads to dissociation of a half-monolayer. next, the stability of zno nts has been investigated. we show that multiwall nts are more stable than single-walled tubes. finally, point defects in zno nts have been investigated using spin-polarized calculations. all calculations were shown to introduce defect levels in the band gap thus changing the electronic structure of the nts drastically. (c) 2010 wiley-vch verlag gmbh & co. kgaa, weinheim |
| WOS关键词 | OPTICAL-PROPERTIES ; NITRIDE NANOTUBES ; ZINC-OXIDE ; NANOWIRE ; FABRICATION ; SILICON ; HETEROSTRUCTURES ; MICROTUBULES ; NANOCABLES ; NANORODS |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000283673800025 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2407169 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Rosa, A. L. |
| 作者单位 | 1.Univ Bremen, BCCMS, D-28359 Bremen, Germany 2.Chinese Acad Sci, Tech Inst Phys & Chem, Nanoorgan Photoelect Lab, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China 4.City Univ Hong Kong, Ctr Super Diamond & Adv Films COSDAF, Hong Kong, Hong Kong, Peoples R China 5.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, H.,Fan, W.,Fang, D.,et al. First-principles calculations of atomic and electronic properties of zno nanostructures[J]. Physica status solidi b-basic solid state physics,2010,247(10):2581-2593. |
| APA | Xu, H.,Fan, W.,Fang, D.,Rosa, A. L.,Frauenheim, Th.,&Zhang, R. Q..(2010).First-principles calculations of atomic and electronic properties of zno nanostructures.Physica status solidi b-basic solid state physics,247(10),2581-2593. |
| MLA | Xu, H.,et al."First-principles calculations of atomic and electronic properties of zno nanostructures".Physica status solidi b-basic solid state physics 247.10(2010):2581-2593. |
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来源：中国科学院大学
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