Figure 7.

(a) Calculated total DOS (TDOS) of defect-free (ZnO^S, upper panel), single Zn-vacancy (${{\mathrm{V}}_{\mathrm{Zn}}}^{\mathrm{S}}$, middle panel) and single carbon-substitution (${{\mathrm{C}}_{\mathrm{Zn}}}^{\mathrm{S}}$, lower panel) in a seven-layer atomic slab supercell (Zn₅₆O₅₆). (b) Calculated TDOS (upper panel) and partial DOS (PDOS) of vacancy-interstitial complex $\left({{\mathrm{C}}_{\mathrm{i}}}^{\mathrm{S}}+{{\mathrm{V}}_{\mathrm{Zn}}}^{\mathrm{S}}\right)$. 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 green and magenta areas and curves, respectively. E_F denoted as the vertical dashed line is aligned to 0 eV.