Fig. 1. The crystal structure of the CuInO₂, the red atoms are O atoms, the brown atoms are Cu atoms, the purple atoms are In atoms: (a) Substituting yellow dopant atom for Cu atom; (b) substituting green dopant atom for In atom. CuInO₂晶体结构图, 图中红色原子为O原子, 灰色原子为In原子, 棕色原子为Cu原子　(a)黄色掺杂原子替代Cu原子的情况; (b)绿色掺杂原子替代In原子的情况

Fig. 2. The change of doping formation energies under cation-poor, anion-rich condition.掺杂形成能在cation-poor, anion-rich的变化图

Fig. 3. The change of doping formation energies under cation-rich, anion-poor condition.掺杂形成能在cation-rich, anion-poor的变化图

Fig. 4. The calculated transition energy levels of the extrinsic defects in CuInO_2.掺杂元素在CuInO₂的缺陷跃迁能级

Table 1. Theoretical values and experimental values of lattice constants in CuInO_2.

Table 2. The surrounding atoms of dopant, kinds and numbers of dopantxs nearest neighbor atoms in parentheses.

Table 3. The calculated formation energies of dopants in CuInO₂.