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| ZnO氧缺陷的电子结构和光学性质 | |
| 引用本文： | 成丽,张子英,邵建新. ZnO氧缺陷的电子结构和光学性质[J]. 物理化学学报, 2011, 27(4): 846-850. DOI: 10.3866/PKU.WHXB20110324 |
| 作者姓名： | 成丽 张子英 邵建新 |
| 作者单位： | 1. Key Laboratory of Ecophysics, Department of Physics, Normal College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China;2. Department of Materials Science, Fudan University, Shanghai 200433, P. R. China;3. Key Laboratory of Phase Transitions and Microstructures of Condensed Matters in Xinjiang, Yining 835000, The Xinjiang Uygur Autonomous Region, P. R. China |
| 基金项目： | supported by the National Natural Science Foundation of China(61065006); the Open Project of Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matters,China(XJDX0912-2010-06)~~ |
| 摘 要： | 采用基于密度泛函理论的平面波超软赝势方法对ZnO0.875的电子结构和光学性质进行了计算. 用第一性原理对含氧空位的ZnO晶体进行了结构优化处理, 计算了完整的和含氧空位的ZnO晶体的电子态密度. 结合精确计算的电子态密度分析了带间跃迁占主导地位的ZnO0.875 材料的介电函数、吸收系数、折射系数、湮灭系数和反射系数, 并对光学性质和极化之间的联系做了详细讨论. 结果表明ZnO0.875晶体是单轴晶体, 并且在低能区域存在因氧缺陷而造成的一些特性. 我们的研究结果为ZnO的发光特性提供新的视野, 同时为ZnO的光电子材料的设计和应用提供理论基础. |
| 关 键 词： | 密度泛函理论 电子结构 光学性质 氧缺陷 |
| 收稿时间： | 2010-11-09 |
| 修稿时间： | 2011-02-15 |
Electronic Structures and Optical Properties of the O Vacancy in ZnO |
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| CHENG Li,ZHANG Zi-Ying,SHAO Jian-Xin. Electronic Structures and Optical Properties of the O Vacancy in ZnO[J]. Acta Physico-Chimica Sinica, 2011, 27(4): 846-850. DOI: 10.3866/PKU.WHXB20110324 | |
| Authors: | CHENG Li ZHANG Zi-Ying SHAO Jian-Xin |
| Affiliation: | 1. Key Laboratory of Ecophysics, Department of Physics, Normal College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China;2. Department of Materials Science, Fudan University, Shanghai 200433, P. R. China;3. Key Laboratory of Phase Transitions and Microstructures of Condensed Matters in Xinjiang, Yining 835000, The Xinjiang Uygur Autonomous Region, P. R. China |
| Abstract: | The electronic structures and optical properties of ZnO 0.875 were calculated by the ultra-soft pseudo-potential plane wave(pp-pw)method based on density functional theory.The crystal structure of ZnO with oxygen vacancies was optimized using first-principles.The electronic-state densities in pure ZnO and ZnO 0.875 were then calculated.The dielectric functions,absorption spectrum,refractive index,extinction coefficient,and reflectivity of ZnO 0.875 dominated by electron inter-band transitions were analyzed ... |
| Keywords: | Density functional theory Electronic structure Optical property O vacancy |
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