A first-principles study of the size-dependent electronic properties of SiC nanotubes
文献类型：期刊论文
| 作者 | Zhang WeiHu2,3,4; Zhang FuChun4; Zhang ZhiYong1; Lu ShuYuan5; Yang YanNing4 |
| 刊名 | science china-physics mechanics & astronomy
 |
| 出版日期 | 2010-07-01 |
| 卷号 | 53期号:7页码:1333-1338 |
| 关键词 | density function theory SiC nanotube electronic properties quantum-size effects |
| 英文摘要 | we investigate the structural and electronic properties of sic nanotubes (nts) with hexagonal cross sections by a first-principles calculation using plane-wave ultra-soft pseudo-potential technology based on the density-functional theory. our results reveal that surface-layer c and si atoms relax significantly upon decreasing the tube-wall thickness because of surface-size and quantum-size effects. we also find that all relaxed sic nts stay stably on the nanoscale because of an admixture of sp(2) and sp(3) hybridization between c and si atoms and a strong covalent, and that the band gap tends to decrease with increasing tube-wall thickness. our calculations further indicate that both c and si atoms on the inner and outer surface of sic nts contribute to defect states at the top of the valence band and at the bottom of the conduction band. these results provide reference information for a thorough understanding of the properties of sic nanostructures and also enable more precise monitoring and control of the growth of sic nanostructures. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, multidisciplinary |
| 研究领域[WOS] | physics |
| 关键词[WOS] | silicon-carbide nanotubes ; carbon nanotubes ; ab-initio |
| 收录类别 | SCI ; EI |
| 语种 | 英语 |
| WOS记录号 | WOS:000280210700029 |
| 公开日期 | 2015-09-15 |
| 源URL | [http://ir.opt.ac.cn/handle/181661/25266]  |
| 专题 | 西安光学精密机械研究所_研究生部 |
| 作者单位 | 1.Northwest Univ, Coll Informat Sci & Technol, Xian 710127, Peoples R China 2.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 3.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 4.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China 5.Xian Inst Posts & Telecommun, Dept Telecommun, Xian 710121, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang WeiHu,Zhang FuChun,Zhang ZhiYong,et al. A first-principles study of the size-dependent electronic properties of SiC nanotubes[J]. science china-physics mechanics & astronomy,2010,53(7):1333-1338. |
| APA | Zhang WeiHu,Zhang FuChun,Zhang ZhiYong,Lu ShuYuan,&Yang YanNing.(2010).A first-principles study of the size-dependent electronic properties of SiC nanotubes.science china-physics mechanics & astronomy,53(7),1333-1338. |
| MLA | Zhang WeiHu,et al."A first-principles study of the size-dependent electronic properties of SiC nanotubes".science china-physics mechanics & astronomy 53.7(2010):1333-1338. |
入库方式： OAI收割
来源：西安光学精密机械研究所
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