摘要
采用基于第一性原理的密度泛函理论赝势平面波方法系统地计算了正交相Ru2Si3的电子结构、态密度和光学性质,计算结果表明Ru2Si3是一种直接带隙半导体,禁带宽度为0.51eV;其能态密度主要由Ru的4d层电子和Si的3p层电子的能态密度决定;静态介电函数ε1(0)=16.83;折射率n0=4.1025;吸收系数最大峰值为2.8×105cm-1;并利用计算的能带结构和态密度分析了Ru2Si3材料的介电函数、反射谱、折射率以及消光系数等光学性质,为Ru2Si3光电材料的设计与应用提供了理论依据.
The electronic structure and optical properties of the stable orthorhombic Ru2Si3 have been cal- culated using the first-principle density function theory pseudopotential method. The results show that： Ru2Si3 is a direct semiconductor material with a band gap of 0.51 eV. The density of state is mainly composed of Ru 4d and Si 3p. The static dielectric function El（0） is 16.83; the ref- lectivity no is 4.1025, the biggest peak of absorption coefficient is 2.8×105 cm^-1, Furthermore, dielectric functions, reflection spectra, refractive index and extinction coefficient of Ru2Si3 are analyzed in terms of calculated band structure and density of state. The results offer theoretical data for the design and application of the optoelectronic material Ru2Si3.
基金
国家自然科学基金(批准号:60566001
60766002)
贵州省优秀科技教育人才省长专项基金(编号:Z053114)
贵州省委组织部高层人才科研项目(编号:Z053123)资助
