Figure 6.

(a) Calculated total DOS (TDOS) of defect-free (ZnO^B, upper panel), single Zn-vacancy (${{\mathrm{V}}_{\mathrm{Zn}}}^{\mathrm{B}}$, middle panel), and single carbon-substitution (${{\mathrm{C}}_{\mathrm{Zn}}}^{\mathrm{B}}$, lower panel) in a 72-atom supercell (Zn₃₆O₃₆). (b) Calculated TDOS (upper panel) and partial DOS (PDOS) of interstitial-vacancy complex $\left({{\mathrm{C}}_{\mathrm{i}}}^{\mathrm{B}}+{{\mathrm{V}}_{\mathrm{Zn}}}^{\mathrm{B}}\right)$. 2p states of interstitial C atom and four nearest-neighbor O atoms are shown in middle and lower panels, respectively. Majority and minority spins are represented as blue and red areas and curves, respectively. E_F denoted as the vertical dashed line is aligned to 0 eV.