| First-principles study of diffusion of Li, Na, K and Ag in ZnO | |
| Huang, Gui-Yang ; Wang, Chong-Yu ; Wang, Jian-Tao | |
| 2010-10-12 ; 2010-10-12 | |
| 关键词 | AUGMENTED-WAVE METHOD Physics, Condensed Matter |
| 中文摘要 | Based on ab initio total energy calculations, Li, Na and Ag interstitials are found to be stable with at least a 1.56 eV energy barrier to transform to a zinc substitutional site in ZnO, whereas K interstitial has a relatively small energy barrier at 0.79 eV. The isolated dopant substitutional defects (LiZn, NaZn, KZn and AgZn) are found to be rather stable, with at least a 3.4 eV energy barrier to transform to an interstitial site. All of the dopant interstitials (Lii, Nai, Ki and Agi) are fast diffusers. The diffusion of Li interstitial is isotropic, whereas the diffusion of Na, K and Ag interstitials is highly anisotropic. Fundamental processes of the vacancy-assisted mechanisms are systematically investigated and specific values of the energy barriers are obtained. |
| 语种 | 英语 ; 英语 |
| 出版者 | IOP PUBLISHING LTD ; BRISTOL ; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND |
| 内容类型 | 期刊论文 |
| 源URL | [http://hdl.handle.net/123456789/81565]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Huang, Gui-Yang,Wang, Chong-Yu,Wang, Jian-Tao. First-principles study of diffusion of Li, Na, K and Ag in ZnO[J],2010, 2010. |
| APA | Huang, Gui-Yang,Wang, Chong-Yu,&Wang, Jian-Tao.(2010).First-principles study of diffusion of Li, Na, K and Ag in ZnO.. |
| MLA | Huang, Gui-Yang,et al."First-principles study of diffusion of Li, Na, K and Ag in ZnO".(2010). |
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