The electronic structure,densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV,the valence bands of BaSi2 are mainly composed of Si 3p,3s and Ba 5d,and the conduction bands are mainly composed of Ba 6s,5d as well as Si 3p. The static dielectric function ε1(0) is 11.17,the reflectivity n0 is 3.35,and the biggest peak of the absorption coefficient is 2.15×105 cm-1.
ZHAO FengJuan1,2,XIE Quan1,2,CHEN Qian1,2 & YANG ChuangHua1,2 1 Institute of New type Optoelectronic Materials and Technology,Guizhou University,Guiyang 550025,China
Using the first principle methods based on the plane-wave pseudo-potential theory, band structure, density of states and optical properties of CrSi2 were studied. The calculation of band structure shows that CrSi2 is an indirect semiconductor whose band gap is 0.353 eV. Density of states is mainly composed of 3d electron of Cr and 3p electron of Si. Dielectric function, refractive index, reflectivity, and absorption coefficient of CrSi2 are also calculated. The calculation results of optical properties are in agreement with the experiments.
ZHOU ShiYun1,2, XIE Quan1, YAN WanJun1 & CHEN Qian1 1 College of Electronic Science & Information Technology, Guizhou University, Guiyang 550025, China
