闪锌矿型CdS电子结构和光学性质的第一性原理计算

First-Principles Calculation of Electronic Structure and Optical Properties of Zinc Blende CdS

本文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CdS的能带结构、态密度和光学性质。分析了闪锌矿型CdS的复介电常数、复折射率、吸收系数、反射率,计算结果与其他文献结果吻合较好,为闪锌矿型CdS的应用提供了理论依据。

Electronic structure and optical properties of zinc blende CdS have been investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory(DFT).The complex dielectric function and complex refractive index,absorption coefficients,reflectivity have been analyzed,the calculated results are in agreement with the others experimental or calculated values,offering a theoretical basis for the application of zinc blende CdS.