Inversion Domain Boundaries in ZnO: First-Principles Total-Energy Calculations

We present first-principles total-energy calculations of domain wall energies for inversion domain boundaries and their interaction with point defects in ZnO. We find that the inversion domain boundaries (IDB’s) with Zn-Zn and O-O wrong bonds are energetically unstable, and they transform into the so-called IDB* structures. Although the IDB*’s do not induce electronic states in the bandgap, they are very attractive to electrically active compensating point defects. The segregation of such charged point defects builds up electrical potentials for minority carriers in doped ZnO, which are harmful to optoelectronic applications.