Complex defects in AlN/GaN interface

The influence of complex defects (gallium, nitrogen and aluminum vacancies and corresponding interstitial atoms) in AlN/GaN heterointerface characteristics are discussed. The density functional theory calculations with the... [ view full abstract ]

The influence of complex defects (gallium, nitrogen and aluminum vacancies and corresponding interstitial atoms) in AlN/GaN heterointerface characteristics are discussed. The density functional theory calculations with the hybrid functionals B3LYP with Hay-Wadt effective core potentials for all the heavy atoms in a combination with Hay-Wadt valence basis were used. The model clusters of AlN/GaN interface with the mixing of gallium and aluminum atoms in the range of 0 - 100 % are under consideration. The energy dependence of AlN/GaN clusters on different extent of gallium and aluminum atoms mixing in the interface was calculated. It was ascertained that the complex defect nitrogen vacancy with interstitial nitrogen atom (illustrated in the figure) is more probably formed in the interface than in the gallium or aluminum part of the AlN/GaN heterostructure.