| 闪锌矿型CdTe电子结构和光学性质的第一性原理 |
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| 作者姓名： | 刘其军 刘正堂 冯丽萍 许冰 |
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| 作者单位： | 西北工业大学材料学院,凝固技术国家重点实验室,西安 710072 |
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| 基金项目： | 航空科学基金(2008ZF53058)、教育部博士点基金(200806991032)和西北工业大学基础研究基金(NWPU-FFR-W018108)资助 |
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| 摘 要： | 采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了闪锌矿型CdTe的能带结构、态密度和光学性质.计算表明,闪锌矿型CdTe为直接带隙半导体,禁带宽度为0.671eV.计算并分析了闪锌矿型CdTe的复折射率、复介电函数、吸收系数、光电导率、损失函数和反射率,其折射率为2.69,静态介电常数为7.23.计算结果与其他文献结果吻合较好,为闪锌矿型CdTe的应用提供了理论依据.
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| 关 键 词： | 闪锌矿型CdTe 能带结构 态密度 光学性质 第一性原理 |
| 收稿时间： | 2008-10-10 |
| 修稿时间： | 2009-04-21 |
First-principle calculations of electronic structure and optical properties of Zinc blende CdTe |
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| Authors: | LIU Qi-Jun LIU Zheng-Tang FENG Li-Ping XU Bing |
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| Institution: | State Key Lab. of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China |
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| Abstract: | Band structure, density of states, and optical properties of Zinc blende CdTe have been investigated using the plane-wave ultrasoft pseudopotential technique based on density functional theory (DFT). The calculated results show that Zinc blende CdTe is direct semiconductor with the band gap of 0.671eV. The complex refractivity index, complex dielectric function, absorption coefficient, complex conductivity function, energy-loss function, and optical reflectivity have been calculated and analyzed. The results show that the refractivity index is 2.69 and the static dielectric constant is 7.23. The results are in agreement with the previous work and offer a theoretical basis for the application of Zinc blende CdTe. |
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| Keywords: | Zinc blende CdTe band structure density of states optical properties first-principles |
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