| First-principles study of diffusion of Li, Na, K and Ag in ZnO | |
| G. Y. Huang; C. Y. Wang; J. T. Wang | |
| 2009 | |
| Source Publication | Journal of Physics-Condensed Matter
 |
| ISSN | 0953-8984 |
| Volume | 21Issue:34 |
| Abstract | 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. |
| description.department | [huang, gui-yang; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wang, jian-tao] chinese acad sci, inst phys, beijing 100080, peoples r china.;huang, gy (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china |
| Keyword | Augmented-wave Method |
| URL | 查看原文 |
| WOS ID | WOS:000268747900018 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/31976 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | G. Y. Huang,C. Y. Wang,J. T. Wang. First-principles study of diffusion of Li, Na, K and Ag in ZnO[J]. Journal of Physics-Condensed Matter,2009,21(34). |
| APA | G. Y. Huang,C. Y. Wang,&J. T. Wang.(2009).First-principles study of diffusion of Li, Na, K and Ag in ZnO.Journal of Physics-Condensed Matter,21(34). |
| MLA | G. Y. Huang,et al."First-principles study of diffusion of Li, Na, K and Ag in ZnO".Journal of Physics-Condensed Matter 21.34(2009). |
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