Fig. 2: Atomic and electronic structure, and electrostatic potential energy profile of a WZ ZnO(0001) slab.
From: Finite-size correction for slab supercell calculations of materials with spontaneous polarization
a Side view of a WZ ZnO slab, in which the O dbs on the ZnO\((000\bar{1})\) surface are passivated by psH0.5 and the ZnO(0001) surface has a (2 × 2)-Oad reconstruction. The slab thickness dslab, the cell length L and a ZnO bilayer (BL) are indicated in the figure. b and c: The computed electrostatic potential energy profile and the layer-resolved density of states (LDOS) for slabs with this atomic arrangement. The slab thickness dslab has been chosen to show b no breakdown (9 BL) and c breakdown (13 BL). The planar- and the macroscopic-averaged electrostatic potential energies are shown as blue and red solid lines, respectively. The LDOS along the z axis (axis perpendicular to the slab surfaces) is resolved for each Zn–O BL and shown as a gray region. The energy of the highest occupied state is set to 0 eV.
