First-principles study of diffusion of zinc vacancies and interstitials in ZnO
文献类型：期刊论文
| 作者 | G. Y. Huang ; C. Y. Wang ; J. T. Wang |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2009 |
| 卷号 | 149期号:5-6页码:199-204 |
| 关键词 | Semiconductors Point defects Thermodynamic properties electron-irradiated gan augmented-wave method optical-detection oxide resonance |
| ISSN号 | 0038-1098 |
| 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31979]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | G. Y. Huang,C. Y. Wang,J. T. Wang. First-principles study of diffusion of zinc vacancies and interstitials in ZnO[J]. Solid State Communications,2009,149(5-6):199-204. |
| APA | G. Y. Huang,C. Y. Wang,&J. T. Wang.(2009).First-principles study of diffusion of zinc vacancies and interstitials in ZnO.Solid State Communications,149(5-6),199-204. |
| MLA | G. Y. Huang,et al."First-principles study of diffusion of zinc vacancies and interstitials in ZnO".Solid State Communications 149.5-6(2009):199-204. |
入库方式： OAI收割
来源：金属研究所
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