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The positions N and F where Al impurity lies in the Wurtzite Co-doped ZnO supercell. Green, light yellow, and red spheres designate Zn, O, and Co atoms, respectively. “V” indicates the position where O vacancy locates.
Total DOS for (a) Co-doped ZnO and (b) (Co, Al)-codoped ZnO, PDOS of in (c) (Co, Al)-codoped ZnO and (d) (Co, Al)-codoped ZnO with O vacancy, and the electronic states of Al in (e) (Co, Al)-codoped ZnO and (f) (Co, Al)-codoped ZnO with O vacancy, as noted in the figure. The Fermi level is shown as red dashed line.
The energy differences (meV) between the AFM and FM ordering of Co ions in the Co-doped ZnO with different defects. B, V, N, F, and represent Co-doped ZnO, Co-doped ZnO with at the site V, Co-doped ZnO with Al at sites N, with Al at site F, and with both Al and at sites N and V, respectively.
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