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基于第一性原理密度泛函理论的赝势平面波方法,对Si(111)基外延稳定正交相OsSi_2的能带结构、态密度以及光电特性进行了研究.研究结果表明,Si(111)基外延稳定正交相的OsSi_2是一种间接带隙半导体,禁带宽度为0.625 eV;其价带主要是由硅的3s,3p态电子和锇的5d态电子构成,导带主要由锇的5d态电子与硅的3s,3p态电子构成;其静态介电函数为15.065,折射率为3.85,吸收系数最大峰值为3.9665×10~5cm~(-1).利用理论计算的能带结构和态密度研究了Si(111)基外延稳定正交相OsSi_2的介电函数、折射率、吸收系数、光电导率和能量损失函数的变化规律,为Si(111)基外延OsSi_2的应用提供了理论基础.
The band structure, density of states and photoelectric properties of the Si (111) -based epitaxial stable orthorhombic phase OsSi_2were studied based on the first-principles density functional theory (PFT) pseudopotential plane wave method. The results show that the Si (111) OsSi_2, an epitaxial stable orthorhombic phase, is an indirect band gap semiconductor with a forbidden band width of 0.625 eV. The valence band is mainly composed of the 3s and 3p states of silicon and the 5d states of osmium. The conduction band mainly consists of 5d State electron and silicon, the static dielectric function is 15.065, the refractive index is 3.85, and the maximum peak absorption coefficient is 3.9665 × 10 ~ 5cm -1. Using theoretical calculations of the band structure and state (111) -based orthorhombic Orthogonal Osborne Oscillation Oscillation Oscillation Oscillation Oscillation Oscillation Orthogonal Experiment Oscillation Study on the Properties of Si (111) -based Orthogonal Oscillator OsSi_2 .