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The atomic structures, electrical properties, and line energies for threading screw and threading edge dislocations of wurtzite GaN are calculated within the local-density approximation. Both dislocations are electrically inactive with a band gap free from deep levels. These results are understood to arise from relaxed core structures which are similar to (1010) surfaces. [S0031-9007(97)

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Local density-functional methods are used to examine the behavior of O and O-related defect complexes on the walls of nanopipes in GaN. We find that O has a tendency to segregate to the (101̄0) surface and identify the gallium vacancy surrounded by three oxygen impurities [VGa-(ON)3] to be a particularly stable and electrically inert complex. We suggest that during Stranski-Krastanow growth, when interisland spaces shrink, these defects reach a critical concentration beyond which further growth is prevented and nanopipes are formed. © 1998 American Institute of Physics

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The structure and electronic activity of several types of dislocations in both hexagonal and cubic GaN are calculated using first-principles methods. Most of the stoichiometric dislocations investigated in hexagonal GaN do not induce deep acceptor states and thus cannot be responsible for the yellow luminescence. However, it is shown that electrically active point defects, in particular gallium vacancies and oxygen-related defect complexes, can be trapped at the stress field of the dislocations and may be responsible for this luminescence. For cubic GaN, we find the ideal stoichiometric 60° dislocation to be electrically active and the glide set to be more stable than the shuffle. The dissociation of the latter is considered.