The geometry structure, band structure, partial density of states, mulliken changes, electron density and the optical properties of Cu2 Se were studied systemically by the density functional theory (DFT) based on first-principles pseudopotential caculation. Cu2Se band structure analysis shows that semi-metal,the valence band mainly composed of Se in the 4p electronic form, under the valence band mainly composed of Cu in the 3d electronic structure,static dielectric constant is 1. 41.refractive index 7. 74,absorption coefficient in the visible range Minimum of 1X105 cm-1 and in the high energy region of the photon absorption decreases to zero,the electron energy loss peak at 26. 84 eV,just the sharp decline in the corresponding position of the reflection coefficient, optical conductivity of the trough occurred in front of the energy range The absorption coefficient and extinction coefficient of peaks and troughs correspond exactly to appear.%采用基于密度泛函理论(DFT)的第一性原理的平面超赝势方法计算研究了Cu2 Se的电子结构、态密度和光学性质.能带结构分析表明Cu2 Se为半金属、上价带主要由Se的4p电子构成下价带主要由Cu的3d电子构成静态介电常数为1.41折射率为7.74吸收系数在可见光范国内最小值为1×105 cm-1且在高能区对光子的吸收减小为零其电子能量损失峰在26.84 eV正好对应反射系数急剧下降的位置光电导率的波谷出现的能量范围与前面的吸收系数和消光系数的峰值和波谷出现的位置完全对应.
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