| First-principles calculation of electronic structure and optical properties of Sb-doped ZnO | |
| Zhang Fu-Chun1,2; Zhang Zhi-Yong3; Zhang Wei-Hu1,2; Yan Jun-Feng3; Yun Jiang-Ni3 | |
| 作者部门 | 研究生部 |
| 2008-10-01 | |
| 发表期刊 | CHINESE PHYSICS LETTERS
 |
| ISSN | 0256-307X |
| 卷号 | 25期号:10页码:3735-3738 |
| 摘要 | The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our calculated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials. |
| 文章类型 | Article |
| 学科领域 | 物理科学和化学 |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 收录类别 | SCI ; EI |
| 语种 | 英语 |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| WOS记录号 | WOS:000259736600059 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.opt.ac.cn/handle/181661/11609 |
| 专题 | 研究生部 |
| 作者单位 | 1.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 2.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China 3.Northwest Univ, Informat Sci & Technol Inst, Xian 710127, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Fu-Chun,Zhang Zhi-Yong,Zhang Wei-Hu,et al. First-principles calculation of electronic structure and optical properties of Sb-doped ZnO[J]. CHINESE PHYSICS LETTERS,2008,25(10):3735-3738. |
| APA | Zhang Fu-Chun,Zhang Zhi-Yong,Zhang Wei-Hu,Yan Jun-Feng,&Yun Jiang-Ni.(2008).First-principles calculation of electronic structure and optical properties of Sb-doped ZnO.CHINESE PHYSICS LETTERS,25(10),3735-3738. |
| MLA | Zhang Fu-Chun,et al."First-principles calculation of electronic structure and optical properties of Sb-doped ZnO".CHINESE PHYSICS LETTERS 25.10(2008):3735-3738. |
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| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| First-principles cal（627KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | 请求全文 | |
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