Structural and Electronic Properties of GaN (0001)/α-Al2O3 (0001) Interface

Structural and electronic properties of the interface between α-Al2O3 (0001) and GaN (0001) surfaces are investigated through ab initio calculations within the density functional theory. Two different structural models have been investigated interface N(Ga)-terminated. The interface N-terminated GaN surface seems to exhibit the lowest formation energy. The studied interface models are metallic, with the levels at energy spatially confined in the interface region. Our calculations show strong hybridization between atoms in the interface region.