First principles study of lithium insertion in bulk silicon
文献类型：期刊论文
| 作者 | Wan, WH ; Zhang, QF ; Cui, Y ; Wang, EG |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2010 |
| 卷号 | 22期号:41 |
| 关键词 | INITIO MOLECULAR-DYNAMICS AB-INITIO ELECTRONIC-STRUCTURE CRYSTALLINE SILICON STRUCTURAL-CHANGES FREE-ENERGY DIFFUSION NANOWIRES ANODES BATTERIES |
| ISSN号 | 0953-8984 |
| 通讯作者 | Wan, WH: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) site. The diffusion of a Li atom in the Si lattice is through a T(d)-Hex-T(d) trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a Li(x)Si alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x >= 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration. |
| 收录类别 | SCI |
| 资助信息 | CAS; NSFC; King Abdullah University of Science and Technology (KAUST) [KUS-11-001-12] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38214]  |
| 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 | Wan, WH,Zhang, QF,Cui, Y,et al. First principles study of lithium insertion in bulk silicon[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2010,22(41). |
| APA | Wan, WH,Zhang, QF,Cui, Y,&Wang, EG.(2010).First principles study of lithium insertion in bulk silicon.JOURNAL OF PHYSICS-CONDENSED MATTER,22(41). |
| MLA | Wan, WH,et al."First principles study of lithium insertion in bulk silicon".JOURNAL OF PHYSICS-CONDENSED MATTER 22.41(2010). |
入库方式： OAI收割
来源：物理研究所
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