First-principles calculations were made of the formation energy of various native defects and their complexes in wurtzite InN using density-functional theory and the pseudopotential plane-wave method. The calculations considered three cases: N/In = 1, N/In > 1 (N-rich), and N/In < 1 (In-rich). The results indicated that the antisite defect had the lowest formation energy when N/In = 1. The formation energy of the nitrogen interstitial (nitrogen vacancy) defect was significantly low under N-rich (In-rich) condition. Thus, the antisite defect was an important defect if N/In = 1, and the nitrogen interstitial (nitrogen vacancy) defect was a vital defect under N-rich (In-rich) conditions. Atomic site relaxation around the nitrogen interstitial and vacancy was investigated. The calculations showed that the nitrogen vacancy could not be observed, even though it was one of the most important defects in InN. The results were confirmed by experiment.

First-Principles Study on Native Defect Complexes in InN. F.Q.Zhao, J.J.Shi, M.Yang: Communications in Theoretical Physics, 2010, 53, 145