Hydrogen and oxygen adsorption on zno nanowires: a first-principles study
文献类型：期刊论文
| 作者 | Xu, Hu1,2; Fan, Wei1,2; Rosa, A. L.3; Zhang, R. Q.1,4,5; Frauenheim, Th.3 |
| 刊名 | Physical review b
 |
| 出版日期 | 2009-02-01 |
| 卷号 | 79期号:7页码:4 |
| 关键词 | Adsorption Energy gap Hydrogen Ii-vi semiconductors Monolayers Nanowires Oxygen Wide band gap semiconductors Zinc compounds |
| ISSN号 | 1098-0121 |
| DOI | 10.1103/physrevb.79.073402 |
| 通讯作者 | Xu, hu() |
| 英文摘要 | We employ first-principles calculations to investigate the structural stability and electronic properties of zinc oxide (zno) nanowires adsorbed with different chemical functional groups. the nanowires with one hydrogen monolayer on the surfaces adsorbed with both o and zn atoms maintain their bulklike geometries, whereas the surface relaxation is found to be significant for the bare and partially adsorbed nanowires. while a half monolayer coverage of hydrogen on an oxygen-adsorbed surface induces metallic behavior, the adsorption of a full monolayer removes the states from the band gap to render a system with a well-defined band gap, revising previous theoretical predictions of metallicity in the latter. on the other hand, when all surface atoms are saturated, either with hydrogen atoms only or with both oh and h groups, the semiconducting behavior is recovered. our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites. |
| WOS关键词 | NANOBELTS ; ENERGY |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000263815800012 |
| 出版者 | AMER PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2397501 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Xu, Hu |
| 作者单位 | 1.Chinese Acad Sci, Nanoorgan Photoelect Lab, Tech Inst Phys & Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 10080, Peoples R China 3.Univ Bremen, BCCMS, D-28359 Bremen, Germany 4.City Univ Hong Kong, 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, Hu,Fan, Wei,Rosa, A. L.,et al. Hydrogen and oxygen adsorption on zno nanowires: a first-principles study[J]. Physical review b,2009,79(7):4. |
| APA | Xu, Hu,Fan, Wei,Rosa, A. L.,Zhang, R. Q.,&Frauenheim, Th..(2009).Hydrogen and oxygen adsorption on zno nanowires: a first-principles study.Physical review b,79(7),4. |
| MLA | Xu, Hu,et al."Hydrogen and oxygen adsorption on zno nanowires: a first-principles study".Physical review b 79.7(2009):4. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。