First principle investigation of CrSi2 with doping V

The geometrical structure and electronic structure of CrSi₂ with doping V were investigated by using first principle based on the plane wave pseudo-potential theory. The calculation of band structure result shows that the band gap decreased from 0.35eV (pure CrSi₂) to 0.25eV (V doped). The valence band and conduction band near the Fermi energy is mainly composed of 3d state electron of Cr and 3p state electron of Si for pure CrSi₂. After doping V atom, the Fermi energy moved into the valence band, the valence band and conduction band near the Fermi energy is mainly composed of 3d state electron of Cr and impurity atom V, the conductive type changed into p type, improve the electrical conductivity. It shows that doping plays a very important role to change conductivity of materials.