Lithium Insertion In Silicon Nanowires: An ab Initio Study
文献类型：期刊论文
| 作者 | Zhang, QF ; Zhang, WX ; Wan, WH ; Cui, Y ; Wang, EG |
| 刊名 | NANO LETTERS
 |
| 出版日期 | 2010 |
| 卷号 | 10期号:9页码:3243 |
| 关键词 | ION BATTERIES SEMICONDUCTOR NANOWIRES HIGH-CAPACITY SOLAR-CELLS ELECTRODES TRANSISTORS SENSORS SURFACE |
| ISSN号 | 1530-6984 |
| 通讯作者 | Cui, Y: Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. |
| 中文摘要 | The ultrahigh specific lithium ion storage capacity of Si nanowires (SiNWs) has been demonstrated recently and has opened up exciting opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains a challenge, and as a result, understanding of the fundamental interaction and microscopic dynamics during lithium insertion is still lacking. This paper focuses on the study of single Li atom insertion into SiNWs with different sizes and axis orientations by using full ab initio calculations. We show that the binding energy of interstitial Li increases as the SiNW diameter grows. The binding energies at different insertion sites, which can be classified as surface, intermediate, and core sites, are quite different. We find that surface sites are energetically the most favorable insertion positions and that intermediate sites are the most unfavorable insertion positions. Compared with the other growth directions, the [110] SiNWs with different diameters always present the highest binding energies on various insertion locations, which indicates that [110] SiNWs are more favorable by Li doping. Furthermore, we study Li diffusion inside SiNWs. The results show that the Li surface diffusion has a much higher chance to occur than the surface to core diffusion, which is consistent with the experimental observation that the Li insertion in SiNWs is layer by layer from surface to inner region. After overcoming a large barrier crossing surface-to-intermediate region, the diffusion toward center has a higher possibility to occur than the inverse process. |
| 收录类别 | SCI |
| 资助信息 | CAS; NSFC; King Abdullah University of Science and Technology (KAUST) [KUS-11-001-12]; Stanford GCEP; US ONR |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/40901]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang, QF,Zhang, WX,Wan, WH,et al. Lithium Insertion In Silicon Nanowires: An ab Initio Study[J]. NANO LETTERS,2010,10(9):3243. |
| APA | Zhang, QF,Zhang, WX,Wan, WH,Cui, Y,&Wang, EG.(2010).Lithium Insertion In Silicon Nanowires: An ab Initio Study.NANO LETTERS,10(9),3243. |
| MLA | Zhang, QF,et al."Lithium Insertion In Silicon Nanowires: An ab Initio Study".NANO LETTERS 10.9(2010):3243. |
入库方式： OAI收割
来源：物理研究所
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