Citation: 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(04): 846-850. doi: 10.3866/PKU.WHXB20110324 shu

Electronic Structures and Optical Properties of the O Vacancy in ZnO

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 Date: 9 November 2010
Available Online: 15 February 2011
Fund Project: 国家自然科学基金(61065006) (61065006)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 (XJDX0912-2010-06)

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.
- Density functional theory,
- Electronic structure,
- Optical property,
- O vacancy
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