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Theoretical analysis of <0001> tilt grain boundaries in GaN at the atomic scale

  • Jun Chen (a1), Pierre Ruterana (a2) and Gérard Nouet (a2)


Epitaxial layers of GaN contain a very high density of threading dislocations. In the first stage of growth they may form low and high angle grain boundaries. Energetic calculations of <0001> tilt grain boundaries have been performed with the Stillinger-Weber potential modified to take into account the wrong bonds Ga-Ga and N-N. The variation of the energy has been calculated as a function of the rotation angle. Two minima exist with special atomic structures based on a limited number of structural units. They are used to describe the other misorientations in terms of dislocation cores.



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1. Nakamura, S., Senoh, M., Iwasa, N., Nagahama, S., Jpn. J. Appl. Phys. 34, 1797 (1995)
2. Ning, X. J., Chien, F.R., Pirouz, P., Wang, J.W. and Khan, M.A, J. Mater. Sci. 3, 580 (1996)
3. Potin, V., Ruterana, P., Nouet, G., Pond, R.C. and Morkoç, H., Phys. Rev. B 61, 5587 (2000)
4. Kohyama, M., Simul, Modelling. Mater. Sci. Eng. 10, R31 (2002)
5. Sarrazit, F., Stepantsov, E.A., Olsson, E., Claeson, T., Bondarenko, V.l., Pond, R.C. and Kiselev, N.A., Philos. Mag. K76, 633 (1997)
6. Chen, J., Ruterana, P. and Nouet, G., Mater. Sci. Eng. B82, 117 (2001)
7. Béré, A. and Serra, A., Phys. Rev. B65, 205323 (2002)
8. Chen, J., Nouet, G and Ruterana, P., Phys. Stat. Sol. (b) 228, 411 (2001)
9. Béré, A. and Serra, A., Interf. Sci. 9, 149 (2001)
10. Eisner, J., Jones, R., Sitch, P.K, Porezag, V.D., Elstner, M., Frauenheim, Th., Heggie, M.I., Oberg, S., and Briddon, P.R., Phys. Rev. Lett. 79, 3672 (1997)
11. Wright, A.F. and Grossner, U., Appl. Phys. Lett. 73, 2751 (1998)
12. Stampil, C. and Van de Walle, C.G., Phys. Rev. B 57, RI5 052 (1998)
13. Chislom, J.A. and Bristowe, P.D., J. Phys.: Condens. Matter. 11, 5067 (1999)
14. Keating, P.N., Phys. Rev. 145, 637 (1966),
15. Baraff, G. A., Kane, E.D. and Schlüter, M., Phys. Rev. B21, 5665(1980)
16. Stillinger, F.H. and Weber, T.A, Phys. Rev. B 31, 5262 (1985),
17. Tersoff, J., Phys. Rev. B 37, 6991 (1988); B38, 9902 (1988); B39, 5566 (1989); Phys. Rev. Lett., 61, 2879 (1988)
18. Aïchoune, N., Potin, V., Ruterana, P., Hairie, A., Nouet, G. and Paumier, E., Comput. Mater. Sci. 17, 380(2000)
19. Polian, A., Grimsditch, M. and Grzegory, J., J. Appl. Phys. 76, 3343 (1996)
20. Holt, D.B., J. Phys. Chem. Solids 30, 1297 (1969)
21. Northrup, J.E., Neugebauer, J. and Romano, L. T., Phys. Rev. Lett. 77, 103 (1996)
22. Wetzel, J.T., Levi, A.A., Smith, D.A., Trans. Jpn. Inst. Met. Suppl. 27, 1060 (1986)
23. Verlet, L., Phys. Rev. 159, 98 (1967)
24. Pond, R.C. and Vlachavas, D.S., Proc. Roy. Soc. London A 386, 95 (1983)
25. Oba, F., Tanaka, I., Nishitani, S.R., Adachi, H., Slater, B. and Gay, D. H., Philos. Mag. A 80, 1567(2000)
26. Vitek, V., Crystal Lattice Defects, 5, 1(1974)
27. Vitek, V., Sutton, A.P., Smith, D.A. and Pond, R.C., Grain Boundary Structure and Kinetics, Ed. Balluffi, R.W., ASM, Metals Park, OH, 115(1980)
28. Béré, A and Serra, A., Phys. Rev. B 66, 085330(2002)

Theoretical analysis of <0001> tilt grain boundaries in GaN at the atomic scale

  • Jun Chen (a1), Pierre Ruterana (a2) and Gérard Nouet (a2)


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