Theoretical Study of Native Point Defects in AlN and InN


We have studied native point defects in AlN and InN using density-functional calculations employing both the local-density and generalized gradient approximations for the exchange-correlation functional. For both materials we find that the nitrogen vacancy acts as a compensating center in p-type material. For AIN in the zinc-blende structure, the aluminum interstitial has an equally low formation energy as the nitrogen vacancy. For n-type material the aluminum vacancy is the dominant compensating center in AlN. For n-type InN, all defect formation energies are high.

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This work was supported in part by DARPA under agreement no. MDA972-96-3-014. C. Stampfl acknowledges support from the DFG (Deutsche Forschungsgemeinschaft).

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Stampfl, C., Van De Walle, C.G. Theoretical Study of Native Point Defects in AlN and InN. MRS Online Proceedings Library 482, 910–915 (1997).

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