| Cd_xZn_（1-x）Se三元合金电子和光学特性的第一性原理计算（英文） |
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| 引用本文： | 赵红生,杨涛,武德起. Cd_xZn_（1-x）Se三元合金电子和光学特性的第一性原理计算（英文）[J]. 宁夏大学学报(自然科学版), 2012, 33(1): 43-49 |
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| 作者姓名： | 赵红生 杨涛 武德起 |
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| 作者单位： | 1. 宁夏大学物理电气信息学院,银川,750021
2. 中国科学院微电子研究所,北京,100029 |
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| 基金项目： | supported by National Nature Science Foundation of China(11064009,11047024);supported by the Science Research Project for Colleges and Universities in Ningxia(NXGX2009-25);supported by Ningxia University Scientific Research Foundation(NDZR09-6)~~ |
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| 摘 要： | 基于第一性原理计算方法研究了CdxZn1-xSe三元合金以B3（闪锌矿）,硫钒铜矿（P43 m）及四方（P42 m）相存在时的结构、电子和光学特性.对这些三元合金中的晶格常数、体积弹性模量及能带隙的大小对Cd含量x的依赖关系进行了分析.计算和讨论了这些合金中的角动量投影态密度的分布和变化情况.对CdxZn1-xSe三元合金的一些光学特性,如介电函数、折射系数和能量损失函数,也进行了计算和讨论,计算中所用的入射光子能量范围为0～25eV.研究结果与文献中已有的数据相当吻合.
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| 关 键 词： | 半导体 光学性质 电子结构 第一性原理计算 |
First Principles Calculations of the Electronic and Optical Properties in CdxZn1-xSe Ternary Alloys |
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| Zhao Hongsheng , Yang Tao , Wu Deqi. First Principles Calculations of the Electronic and Optical Properties in CdxZn1-xSe Ternary Alloys[J]. Journal of Ningxia University(Natural Science Edition), 2012, 33(1): 43-49 |
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| Authors: | Zhao Hongsheng Yang Tao Wu Deqi |
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| Affiliation: | 1.School of Physics and Electrical Information Engineering,Ningxia University,Yinchuan 750021,China;2.Institute of Microelectronics of Chinese Academy of Sciences,Beijing 100029,China) |
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| Abstract: | First principles calculations have been performed in order to investigate the structural,electronic,and optical properties of CdxZn1-xSe ternary alloys in B3(Zinc-blende),sulvanite(P43 m) and tetragonal(P4 m2) phases.Dependence of lattice constants,bulk modulus as well as the band gap values on the composition x have been analyzed.Calculated partial density of states of these alloys are discussed in terms of the contribution of all the angular momentum components.Furthermore,optical properties of CdxZn1-xSe,such as dielectric functions,refractive index,and energy loss function,are calculated and discussed in the incident photon energy range 0—25 eV.The results agree well with the available data in the literature. |
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| Keywords: | semiconductors optical properties electronic structures first principles calculations |
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