Abstract: The electronic structure and optical properties of impurity (Mn,Cr,Co,Ni)-doped β-FeSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory.The calculated results show that Mn prefers the FeI site,whereas Cr,Co,and Ni prefer the FeII site.The change about the volume and the atom position of the β-FeSi2 cell depends strongly on the species of dopants and the doped atom’s sites.The Fermi surface moves to the valence band with impurity from Mn or Cr and the β-FeSi2 becomes a p-type semiconductor while the Fermi surface moves to the conduction band with impurity from Co or Ni and the β-FeSi2 becomes a n-type semiconductor.The dopants can provide large numbers of carriers near the Fermi energy and change the properties of the interband transition of electrons.

Key words: doped β-FeSi2, geometrical structure, electronic structure, optical properties, first principle