CdS電子結(jié)構(gòu)及光電特性的第一性原理研究
發(fā)布時(shí)間：2019-01-08 17:08
【摘要】：研究了各向極化對(duì)CdS電子結(jié)構(gòu)及光電特性的影響。采用基于密度泛函理論(DFT)的第一性原理超軟贗勢(shì)方法對(duì)CdS基態(tài)的電子結(jié)構(gòu)和光電特性進(jìn)行系統(tǒng)地計(jì)算,計(jì)算得到CdS是帶隙寬帶為1.943eV的直接帶隙半導(dǎo)體材料。價(jià)帶主要由S 3p態(tài)電子貢獻(xiàn),Cd 4p和Cd 4d態(tài)電子貢獻(xiàn)較少;導(dǎo)帶主要由Cd 4d5s和S 3p態(tài)電子決定,S 3s態(tài)電子貢獻(xiàn)較少。在a、b、c三個(gè)方向的極化下研究CdS光學(xué)特性的各向異性,沿a方向和b方向極化的各個(gè)光學(xué)參量都完全相同,靜態(tài)介電常數(shù)為7.234,但沿c方向的靜態(tài)介電常數(shù)為6.273。其它光學(xué)參量的各向異性變化與介電函數(shù)相同,表明CdS晶體光學(xué)性質(zhì)存在各向異性。計(jì)算結(jié)果為CdS光電特性的研究提供理論依據(jù)。
[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.
【作者單位】： 安順學(xué)院數(shù)理學(xué)院;貴州民族大學(xué)理學(xué)院;
【分類號(hào)】：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.
【作者單位】： 安順學(xué)院數(shù)理學(xué)院;貴州民族大學(xué)理學(xué)院;
【分類號(hào)】：TN304
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