ZnO氧缺陷的电子结构和光学性质

doi:10.3866/PKU.WHXB20110324

物理化学学报 >> 2011, Vol. 27 >> Issue (04): 846-850.doi: 10.3866/PKU.WHXB20110324

ZnO氧缺陷的电子结构和光学性质

成丽¹, 张子英^1,2,3, 邵建新¹

1. 石河子大学师范学院物理系, 生态物理重点实验室, 新疆石河子832003;
2. 复旦大学材料科学系, 上海 200433;
3. 新疆凝聚态相变与微结构实验室, 新疆伊宁 835000

收稿日期:2010-11-09 修回日期:2010-12-21 发布日期:2011-03-29
通讯作者: 张子英 E-mail:zzying25@yahoo.cn
基金资助:
国家自然科学基金(61065006)和新疆凝聚态相变与微结构实验室开放课题(XJDX0912-2010-06)资助项目

Electronic Structures and Optical Properties of the O Vacancy in ZnO

CHENG Li¹, ZHANG Zi-Ying^1,2,3, SHAO Jian-Xin¹

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

Received:2010-11-09 Revised:2010-12-21 Published:2011-03-29
Contact: ZHANG Zi-Ying E-mail:zzying25@yahoo.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (61065006) and the Open Project of Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matters, China (XJDX0912-2010-06).

摘要/Abstract

摘要：

采用基于密度泛函理论的平面波超软赝势方法对ZnO_0.875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ZnO_0.875 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ZnO_0.875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

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 in terms of the precisely calculated density of state and the polarization dependencies of the optical properties were discussed in detail. Results indicate that the ZnO_0.875 crystal is a uniaxial crystal and exhibits some features in the low energy region, which are caused by the O vacancy. Our results provide new insights into the study of the luminescent behavior of ZnO and offer theoretical data for the design and application of ZnO optoelectronic materials.

Key words: Density functional theory, Electronic structure, Optical property, O vacancy

MSC2000:

O641

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(04): 846 -850.

CHENG Li, ZHANG Zi-Ying, SHAO Jian-Xin. Electronic Structures and Optical Properties of the O Vacancy in ZnO[J]. Acta Phys. -Chim. Sin., 2011, 27(04): 846 -850.

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ZnO氧缺陷的电子结构和光学性质

Electronic Structures and Optical Properties of the O Vacancy in ZnO

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