First-principles study of the structural stability and electronic properties of zns nanowires
文献类型：期刊论文
| 作者 | Xu, Hu1,2; Li, Yu1; Rosa, A. L.3; Frauenheim, Th.3; Zhang, R. Q.1,4,5 |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 2008-12-25 |
| 卷号 | 112期号:51页码:20291-20294 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp807718j |
| 通讯作者 | Zhang, r. q.(aprqz@cityu.edu.hk) |
| 英文摘要 | The structural stability and electronic properties of [0001]zns nanowires were investigated using density functional theory within the generalized gradient approximation. this paper focuses on the atomic relaxations, formation energies, and electronic structure of zns nanowires with triangular and hexagonal cross sections. it was found that the structural stability of nanowires mainly depends on the surface zns pair ratio. the bare and hydrogen-passivated wires were semiconducting, with band gaps larger than those in bulk zns. hydrogen passivation had a significant influence on the highest occupied molecular orbital (homo) and the lowest unoccupied molecular orbital (lumo). |
| WOS关键词 | PHOTOLUMINESCENCE PROPERTIES ; THERMAL EVAPORATION ; CATALYTIC GROWTH ; ENERGY |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000261835000033 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2386079 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zhang, R. Q. |
| 作者单位 | 1.Chinese Acad Sci, Tech Inst Phys & Chem, Nanoorgan Photoelect Lab, Beijing 100101, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100101, Peoples R China 3.Univ Bremen, BCCMS, FB1 NW1, D-28359 Bremen, Germany 4.City Univ Hong Kong, Ctr Super Diamond & Adv Films, 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,Li, Yu,Rosa, A. L.,et al. First-principles study of the structural stability and electronic properties of zns nanowires[J]. Journal of physical chemistry c,2008,112(51):20291-20294. |
| APA | Xu, Hu,Li, Yu,Rosa, A. L.,Frauenheim, Th.,&Zhang, R. Q..(2008).First-principles study of the structural stability and electronic properties of zns nanowires.Journal of physical chemistry c,112(51),20291-20294. |
| MLA | Xu, Hu,et al."First-principles study of the structural stability and electronic properties of zns nanowires".Journal of physical chemistry c 112.51(2008):20291-20294. |
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来源：中国科学院大学
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