Abstract
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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H. Morkoç, S. Strite, G. B. Gao, M. E. Lin, B. Sverdlov, and M. Burns, J. Appl. Phys. 76,1363 (1994).
F. A. Ponce and D. P. Bour, Nature 386, 351 (1997), and references therein.
S. Nakamura, Solid State Commun. 102, 237 (1997), and references therein.
J. Neugebauer and C. G. Van de Walle, Phys. Rev. B 50, 8067 (1994).
P. Boguslawski, E. L. Briggs, and J. Bernholc, Phys. Rev. B 51, 17255 (1995).
D. M. Ceperley and B. I. Alder, Phys. Rev. Lett. 45, 556 (1980); P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
J. P. Perdew, J. A. Chevay, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
M. Bockstedte, A. Kley, J. Neugebauer, and M. Schefiler, Comp. Phys. Commun., to be published.
N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
M. Fuchs and M. Scheffler, to be published.
S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
A. Rubio, J. L. Corkhill, M. L. Cohen, E. Shirley, and S. G. Louie, Phys. Rev. B 48, 11810 (1993).
M. D. Bremser, W. G. Perry, T. Zheleva, N. V. Edwards, O. H. Nam, N. Parikh, D. E. Aspnes, and R. F. Davis, MRS Internet J. Nitride Semicond. Res. 1, 8 (1996).
H. G. Lee, M. Gershenzon, and B. L. Goldenberg, J. Elec. Mat. 20, 621 (1991).
X. Zhang, P. Kung, A. Saxler, D. Walker, T. C. Wang, and M. Razeghi, Appl. Phys. Lett. 67, 1745 (1995).
C. G. Van de Walle, Phys. Rev. B (in press).
T. Mattila, A. P. Seitsonen, and R. M. Nieminen, Phys. Rev. B 54, 1474 (1996).
P. H. T. Philipsen, G. Velde, and E. J. Baerands, Chem. Phys. Lett. 226, 583 (1994).
B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 70, 3971 (1993).
D. Porezag and M. R. Pederson, J. Chem. Phys. 102, 9345 (1995).
P. Dufek, P. Blaha, V. Sliwko, and K. Schwarz, Phys. Rev. B 49, 10170 (1994).
Bulk Al from C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986); N2 from A. D. Becke in Density Functional Theories in Quantum Chemistry; Cohesive energies of AIN, GaN, and InN from B. Paulus et at., J. Phys: Condens. Mat. 9, 2745 (1997). Lattice constants from Properties of Group III-Nitrides, edited by J. H.Edgar, EMIS Datareviews Series (London, 1994). Bulk moduli from M. E. Sherwin et al., J. Appl. Phys. 69, 8423 (1991), calculated from a transformation of the wurtzite elastic constants.
Acknowledgments
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). https://doi.org/10.1557/PROC-482-905
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DOI: https://doi.org/10.1557/PROC-482-905