First-principles study of diffusion of zinc vacancies and interstitials in ZnO
文献类型：期刊论文
| 作者 | Huang, GY ; Wang, CY ; Wang, JT |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2009 |
| 卷号 | 149期号:5-6页码:199 |
| 关键词 | ELECTRON-IRRADIATED GAN AUGMENTED-WAVE METHOD OPTICAL-DETECTION OXIDE RESONANCE |
| ISSN号 | 0038-1098 |
| 通讯作者 | Huang, GY: Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. |
| 中文摘要 | A comprehensive investigation of zinc vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Zinc interstitial is found to diffuse efficiently with a small barrier, 0.3-0.5 eV. Therein, the diffusion perpendicular to c axis tends to occur via an interstitial mechanism, and the diffusion parallel to c axis tends to occur via a kick-out mechanism. The diffusion of the zinc vacancy is found to be isotropic, and the migration barrier of the zinc vacancy is about 1.0 eV. Based on our results, zinc vacancies are responsible for the self-diffusion of zinc for n-type ZnO. (c) 2008 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | 973 Project (Ministry of Science and Technology of China) [2006CB605102] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38245]  |
| 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 | Huang, GY,Wang, CY,Wang, JT. First-principles study of diffusion of zinc vacancies and interstitials in ZnO[J]. SOLID STATE COMMUNICATIONS,2009,149(5-6):199. |
| APA | Huang, GY,Wang, CY,&Wang, JT.(2009).First-principles study of diffusion of zinc vacancies and interstitials in ZnO.SOLID STATE COMMUNICATIONS,149(5-6),199. |
| MLA | Huang, GY,et al."First-principles study of diffusion of zinc vacancies and interstitials in ZnO".SOLID STATE COMMUNICATIONS 149.5-6(2009):199. |
入库方式： OAI收割
来源：物理研究所
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