ZnX（X=O，S，Se，Te）的电子结构和光学性质
Electronic structure and optical properties of ZnX (X=O, S, Se, Te)
摘要：
采用量子化学从头算密度泛函方法，采用LDA、GGA和LDA+U方法研究了锌单硫族化合物的电子能带结构和光学性质.已经进行了计算的光谱的能量范围为0-20 eV，包括和不包括自旋轨道耦合。反射率，吸收和消光系数，和折射率已计算从虚部的介电函数使用Kramers-Kronig变换。计算的光谱的刚性移位被发现提供了一个很好的第一近似重现实验观察几乎所有的锌monocalcogenide相考虑。通过对锌单硫族化合物系列的带隙计算值和实验值的检验，估算了锌双硫族结构ZnO的带隙。
英文摘要：
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers--Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.
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