First-Principles Calculation of Electronic Structure of Mg2Si with Doping

The electronic structures of Mg₂Si and Al, Cu doped Mg₂Si have been calculated by first-principles pseudo-potential method. The calculated results show that Mg₂Si is an indirect semiconductor with the band gap of 0.2994 eV, the valence bands of Mg₂Si are composed of Si 3p, Mg 3s, 3p and the conduction bands are mainly composed of Mg 3s, 3p as well as Si 3p. Al-doped Mg₂Si sample is n-type semiconductor and the conduction bands near Fermi level are composed of Si 3p, Mg 3s, 3p and Al 3p. Cu-doped Mg₂Si sample is p-type semiconductor and the valance bands near Fermi level are composed of Si 3p, Mg 3s, 3p and Cu 3d.