Geometry and electronic structure of [0001]/(1230) Σ = 7 symmetric tilt boundary in ZnO

Abstract

The [0001]/(1 230) ∑ = 7 symmetric tilt boundary in ZnO has been investigated by a combination of static lattice and first-principles molecular orbital calculations. Four types of stable boundary geometries with energies of approximately 1.5Jm⁻² were obtained by the static lattice calculations. The electronic structures of the derived geometries are discussed comparatively with those of ZnO bulk and the (1010) surface. In the configuration with the lowest energy, there are small open channels at the boundary core but all the ions have preserved the fourfold coordination. The electronic structure resembles that of the bulk, regardless of the presence of the small open channels, and no remarkable interfacial electronic states are observed. The configurations with higher energy have relatively large open channels and some of the ions adjacent to the channels have been reduced to threefold coordination. Local electronic states at the ions are similar to the surface states in the valence and the conduction bands. However, no deep interfacial states are found, either.