Fig. 6: Band structure calculated for the WZ ZnO(0001) (2 × 2)-Oad structure. | npj Computational Materials

Fig. 6: Band structure calculated for the WZ ZnO(0001) (2 × 2)-Oad structure.

From: Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Fig. 6

Band structures are obtained using a the conventional and b the proposed passivation schemes for the O—side of the slab. The energy of the highest occupied state is set to 0 eV, and the CB, VB, and surface states are shown as orange, blue and green solid lines, respectively. The energy differences between the highest occupied state (a surface state) and the CBM, and between the VBM and the CBM are indicated.

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