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.
Pure metal Fe films with thickness of about 100nm were deposited on Si （100） substrates by DC magnetron sputtering. Annealing was subsequently performed in a vacuum furnace in the temperature range of 600-1000℃ for 2h. The samples were characterized by means of Rutherford backscattering （RBS） with 3MeV carbon ions. The RBS data were fitted with SIMNRA 6.0, and the results show the atomic interdiffusion in Fe/Si systems. The microstructures and crystal structures were characterized by scanning electron microscope and X-ray diffrac- tion. The effects of annealing on atomic interdiffusion, silicide formation, and microstructures in Fe/Si systems were analyzed.
