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Theory of Defects, Doping, Surfaces and Interfaces in Wide Gap Nitrides

  • J. Bernholc (a1), P. Boguslawski (a1), E. L. Briggs (a1), M. Buongiorno Nardelli (a1), B. Chen (a1), K. Rapcewicz (a1) and Z. Zhang (a1)...

Abstract

The results of extensive theoretical studies of group IV impurities and surface and interface properties of nitrides are presented and compared with available experimental data. Among the impurities, we have considered substitutional C, Si, and Ge. CN is a very shallow acceptor, and thus a promising p-type dopant. Both Si and Ge are excellent donors in GaN. However, in AlGaN alloys the DX configurations are stable for a sufficiently high Al content, which quenches the doping efficiency. At high concentrations, it is energetically favorable for group IV impurities to form nearest-neighbor Xcation-XN pairs. Turning to surfaces, AIN is known to exhibit NEA. We find that the NEA property depends sensitively on surface reconstruction and termination. At interfaces, the strain effects on the band offsets range from 20% to 40%, depending on the substrate. The AIN/GaN/InN interfaces are all of type I, while the A10.5Ga0.5 N/A1N zinc-blende (001) interface may be of type II. Further, the calculated bulk polarizations in wurtzite AIN and GaN are -1.2 and -0.45 μC/cm2, respectively, and the interface contribution to the polarization in the GaN/AlN wurtzite multi-quantum-well is small.

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[1] Davis, R. F., Physica B 185, 1 (1993).
[2] Morkoc, H., Strite, S., Gao, G. B., Lin, M. E., Sverdlov, B., and Burns, M., J. Appl. Phys. 76, 1363 (1994).
[3] Nakumura, S. et al., Jpn. J. Appl. Phys. 35, L74 (1996).
[4] See, e.g., Min, B., Chan, C. and Ho, K., Phys. Rev. B 45, 1159 (1992), V. Fiorentini, M. Methfessel and M. Scheffier, Phys. Rev. B 47, 13353 (1993), E. Albanesi, W. Lambrecht and B. Segall, J. Vac. Sci. Technol. B 12, 2470 (1994), A. Rubio, J. Corkill and M. L. Cohen, Phys. Rev. B 49, 1952 (1994), C. Yeh, S. Wei and Z. Zunger, Phys. Rev. B 50, 2715 (1994), A. F. Wright and J. S. Nelson, Phys. Rev. B 51, 7866 (1995) and M. Palummo, L. Reining, R.W. Godby, C.M. Bertoni and N. Bornsen, Europhys. Lett. 26, 607 (1995). For a general reference, see W. Lambrecht and B. Segall, in Properties of Group III Nitrides, edited by J. Edgar, EMIS Data Series (lEE, London, 1994), chapt. 5.
[5] Boguslawski, P., Briggs, E. M., and Bernholc, J., Phys. Rev. B 51, 17255 (1995).
[6] Boguslawski, P., Briggs, E. M., and Bernholc, J., Appl. Phys. Lett., July (1996).
[7] Boguslawski, P. and Bernholc, J., to be published.
[8] Chen, B., Rapcewicz, K., Zhang, Z. and Bernholc, J., to be published (1996).
[9] Nardelli, M. Buongiorno, Rapcewicz, K. and Bernholc, J., to be published (1996).
[10] Rapcewicz, K., Chen, B., Yakobson, B. and Bernholc, J., to be published (1996).
[11] Benjamin, M. C., Wang, C., Davis, R. F. and Nemanich, R. J., Appl. Phys. Lett. 64, 3288 (1994).
[12] Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).
[13] Li, G. and Rabii, S., unpublished (1992).
[14] Gonze, X., Stumpf, R., and Scheffler, M., Phys. Rev. B 44, 8503 (1991).
[15] Bachelet, G., Hamann, D. R. and Schliiter, M., Phys. Rev. B 26, 4199 (1982).
[16] Hamann, D. R., Schliiter, M. and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979).
[17] Hamann, D. R., Phys. Rev. B 40, 2980 (1989).
[18] Li, G., and Rabii, S., unpublished (1992).
[19] Froyen, S., Phys. Rev. B, 39, 3168 (1989).
[20] Louie, S., Froyen, S. and Cohen, M.L., Phys. Rev. B 26, 1738 (1982).
[21] Chadi, D. J. and Chang, K. J., Phys. Rev. Lett. 61, 873 (1988).
[22] Fisher, S., Wetzel, C., Haller, E. E., and Meyer, B. K., Appl. Phys. Lett. 67, 1298 (1995).
[23] Bauer, R. and Margaritondo, G., Physics Today, 40, 27 (1987).
[24] Lin, M.-E., Sverdlov, B. N., Strite, S., Morkoq, H. and Drakin, A.E., Electron. Lett. 29, 1759 (1993).
[25] Wright, A. F. and Nelson, J. S., Phys. Rev. B50, ‘2159 (1994).
[26] Lee, J., Aaronson, H. and Russel, K., Surf. Sci. 51 302 (1975) and E. Arbel and J. Cahn, Surf. Sci. 51, 305 (1975).
[27] Chetty, N. and Martin, R.M., Phys. Rev. B 45, 6074 (1992), 45, 6089 (1992)
[28] Zangwill, A., Physics at Surfaces, (Cambridge University Press, Cambridge, England, 1988).
[29] Zhang, Z., Wensell, M., and Bernholc, J., Phys. Rev. B. 51, 5291 (1995).
[30] See, for instance, MorkoQ, H. et al., J. Appl. Phys. 76, 1363 (1994), M. Paisley and R.F Davis, J. Cryst. Growth 127, 136 (1992).
[31] Wei, S. and Zunger, A., Phys. Rev. Lett. 59, 144 (1987).
[32] Martin, G. et al., Appl. Phys. Lett. 65, 610 (1994).
[33] Fiorentini, V., Methfessel, M. and Scheffier, M., Phys. Rev. B 47, 13353 (1993).
[34] Albanesi, E., Lambrecht, W. and Segall, B., J. Vac. Sci. Technol. B 12, 2470 (1994).
[35] Peressi, M., Baroni, S., Baldereschi, A. and Resta, R., Phys. Rev. B 41, 12106 (1990).
[36] Ashcroft, N. W. and Mermin, N. D., Solid State Physics (Saunder College, Philadelphia 1976). Ch. 27.
[37] Smith, D., Solid State Commun. 57, 919 (1986).
[38] Bykhovski, A., Gelmont, B. and Shur, M., Appl. Phys. Lett. 63, 2243 (1993); J. Appl. Phys. 74, 6734 (1993).
[39] Satta, A., Fiorentini, V., Bosin, A., Meloni, F. and Vanderbilt, D., preprint (1996).
[40] Posternak, M., Baldereschi, A., Catellani, A. and Resta, R., Phys. Rev. Lett. 64, 1777 (1990).

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