Extended Defects in GaN: a Theoretical Study


We present density-functional theory studies for a variety of surfaces and extended defects in GaN. According to previous theoretical studies {1010} type surfaces are electrically inactive. They play an important role in GaN since similar configurations occur at open-core screw dislocations and nanopipes as well as at the core of threading edge dislocations. Domain boundaries are found to consist of four-fold coordinated atoms and are also found to be electrically inactive. Thus, except for full-core screw dislocations which possess heavily strained bonds all investigated extended defects do not induce deep states into the band-gap. However, electrically active impurities in particular gallium vacancies and oxygen related defect complexes are found to be trapped at the stress field of the extended defects.

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Eisner, J., Frauenheim, T., Haugk, M. et al. Extended Defects in GaN: a Theoretical Study. MRS Online Proceedings Library 537, 329 (1998). https://doi.org/10.1557/PROC-537-G3.29

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