fig1

Figure 1. Crystal structures and electronic band structures of Mg₃Sb₂-based materials before and after doping. Supercell models of (A) Mg₁₆Zn₆Sb₁₆ and (B) Mg₁₇Zn₆Cu₁Sb₁₆; calculated electronic band structures of (C) Mg₂₄Sb₁₆, (D) Mg₁₆Zn₆Sb₁₆, (E) Mg₂₃Cu₁Sb₁₆, and (F) Mg₁₇Zn₆Cu₁Sb₁₆. E_g: denotes the bandgap.