【摘要】 采用基于密度泛函理论的第一性原理,对Zn1-xCoxTe基态的能量、几何结构、电子结构和光学性质等进行了系统的研究.几何结构研究对晶格参量进行了优化计算,Co原子掺入ZnTe后晶格常量减小,晶格发生局部畸变;电子结构的研究表明,Co 3d电子的引入导致带隙宽度变窄;计算了Zn1-xCoxTe的光学性质,给出了其吸收系数及介电函数的实部ε1、虚部ε2.掺Co导致吸收峰在长波区域减弱且进一步向长波方向扩展.更多还原

【Abstract】 The ground state total energy,structure,electronic and optical properties of zinc blende ZnTe and ZnTe : Co are studied from Dendity Functional Theory (DFT) based first principle calculations. It shows that the Co doped ZnTe have a smaller lattice constant and the local crystal structural changes around the Co atoms in the lattice. The density of states (DOS) is calculated, which reveals the energy gap is reduced. The absorption coefficients and the complex dielectric functionsε1 andε2 are calculated, and the results show that for the Co doped ZnTe, the absorption peaks at the high wavelength area are not as sharp and distinct as the undoped one, and the absorption ranges are extended to even higher wavelength area.更多还原