CdS电子结构及光电特性的第一性原理研究
发布时间：2019-01-08 17:08
【摘要】：研究了各向极化对CdS电子结构及光电特性的影响。采用基于密度泛函理论(DFT)的第一性原理超软赝势方法对CdS基态的电子结构和光电特性进行系统地计算,计算得到CdS是带隙宽带为1.943eV的直接带隙半导体材料。价带主要由S 3p态电子贡献,Cd 4p和Cd 4d态电子贡献较少;导带主要由Cd 4d5s和S 3p态电子决定,S 3s态电子贡献较少。在a、b、c三个方向的极化下研究CdS光学特性的各向异性,沿a方向和b方向极化的各个光学参量都完全相同,静态介电常数为7.234,但沿c方向的静态介电常数为6.273。其它光学参量的各向异性变化与介电函数相同,表明CdS晶体光学性质存在各向异性。计算结果为CdS光电特性的研究提供理论依据。
[Abstract]:The effects of polarization on the electronic structure and optoelectronic properties of CdS are studied. The first principle ultra-soft pseudopotential method based on density functional theory (DFT) is used to systematically calculate the electronic structure and photoelectric properties of CdS ground state. The results show that CdS is a direct bandgap semiconductor material with bandgap broadband as 1.943eV. The valence band is mainly contributed by the S 3p state electrons, the Cd 4p and Cd 4d states contribute less, the conduction band is mainly determined by the Cd 4d5s and S 3p states electrons, and the S 3s state electron contribution is less. The anisotropy of the optical properties of CdS is studied in three directions of polarization. The optical parameters along a direction and b direction are identical, and the static dielectric constant is 7.234. But the static dielectric constant along c direction is 6.273. The anisotropy of other optical parameters is the same as the number of dielectric function, which indicates that the optical properties of CdS crystal are anisotropic. The calculated results provide a theoretical basis for the study of the photoelectric characteristics of CdS.
【作者单位】： 安顺学院数理学院;贵州民族大学理学院;
【分类号】：TN304
[Abstract]:The effects of polarization on the electronic structure and optoelectronic properties of CdS are studied. The first principle ultra-soft pseudopotential method based on density functional theory (DFT) is used to systematically calculate the electronic structure and photoelectric properties of CdS ground state. The results show that CdS is a direct bandgap semiconductor material with bandgap broadband as 1.943eV. The valence band is mainly contributed by the S 3p state electrons, the Cd 4p and Cd 4d states contribute less, the conduction band is mainly determined by the Cd 4d5s and S 3p states electrons, and the S 3s state electron contribution is less. The anisotropy of the optical properties of CdS is studied in three directions of polarization. The optical parameters along a direction and b direction are identical, and the static dielectric constant is 7.234. But the static dielectric constant along c direction is 6.273. The anisotropy of other optical parameters is the same as the number of dielectric function, which indicates that the optical properties of CdS crystal are anisotropic. The calculated results provide a theoretical basis for the study of the photoelectric characteristics of CdS.
【作者单位】： 安顺学院数理学院;贵州民族大学理学院;
【分类号】：TN304
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