Atomic structure and electronic properties of the GaN/ZnO(0001) interface

摘要

The stability and electronic structure of cation- and anion-compensated interfaces between (0001) lattice-matched slabs of GaN and ZnO have been considered. It was found that, irrespective of interfacial polarity, cation-compensated interfaces are by approximately 20 meV/unit cell more stable than the corresponding anion-compensated interfaces. Valence band offsets of 1.0 and 0.5 eV have been found at the cation- and anion-compensated interfaces, respectively.