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

理论与计算化学 上一篇    下一篇

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. 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-Ying1,2,3, SHAO Jian-Xin1   

  1. 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:

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

Abstract:

The electronic structures and optical properties of ZnO0.875 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 ZnO0.875 were then calculated. The dielectric functions, absorption spectrum, refractive index, extinction coefficient, and reflectivity of ZnO0.875 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 ZnO0.875 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