Theoretical exploration of the structural, electronic, and magnetic properties of zno nanotubes with vacancies, antisites, and nitrogen substitutional defects
文献类型：期刊论文
| 作者 | Fang, D. Q.1,2; Rosa, A. L.3; Zhang, R. Q.1,4,5; Frauenheim, Th.3 |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 2010-04-08 |
| 卷号 | 114期号:13页码:5760-5766 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp909937u |
| 通讯作者 | Zhang, r. q.(aprqz@cityu.edu.hk) |
| 英文摘要 | We investigated vacancies, antisites, and nitrogen substitutional defects in zno single-walled zigzag and armchair nanotubes using spin-polarized density-functional calculations. we found that all defects introduced defect levels in the band gap. among the investigated defects, oxygen vacancy had the lowest formation energy under zinc-rich conditions, but induced no magnetism in the tubes. a zn vacancy induced a magnetic moment of 2.0 mu(b)/cell in the tubes, resulting from the oxygen dangling-bond states. on the other hand, while a zn-o antisite defect induced a magnetic moment of 2.0 mu(b)/cell in the zigzag tube, we found no magnetism in the armchair tube. an important prediction is that antisite defects, with high formation energies in bulk, could have relatively low formation energies in zno tubes. finally, we report on the nitrogen-doped zno tubes. most interestingly, we found a magnetic moment of 1.0 mu(b)/cell for the n substitution on both the oxygen and zinc sites. |
| WOS关键词 | ALUMINUM NITRIDE NANOTUBES ; AUGMENTED-WAVE METHOD ; CARBON NANOTUBES ; 1ST-PRINCIPLES ; ARRAYS ; GRAPHITE ; GRAPHENE ; 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:000276096200007 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2408292 |
| 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 100190, Peoples R China 3.Univ Bremen, BCCMS, D-28359 Bremen, Germany 4.City Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China 5.City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fang, D. Q.,Rosa, A. L.,Zhang, R. Q.,et al. Theoretical exploration of the structural, electronic, and magnetic properties of zno nanotubes with vacancies, antisites, and nitrogen substitutional defects[J]. Journal of physical chemistry c,2010,114(13):5760-5766. |
| APA | Fang, D. Q.,Rosa, A. L.,Zhang, R. Q.,&Frauenheim, Th..(2010).Theoretical exploration of the structural, electronic, and magnetic properties of zno nanotubes with vacancies, antisites, and nitrogen substitutional defects.Journal of physical chemistry c,114(13),5760-5766. |
| MLA | Fang, D. Q.,et al."Theoretical exploration of the structural, electronic, and magnetic properties of zno nanotubes with vacancies, antisites, and nitrogen substitutional defects".Journal of physical chemistry c 114.13(2010):5760-5766. |
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来源：中国科学院大学
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