Ab Initio Calculation of Shallow Defects: Results for P-Related Donors in SiC

Abstract:

The conclusion which is drawn from the EPR line broadening and narrowing of the N shallow donor in an isotope enriched and non-enriched 4H-SiC and 6H-SiC crystals along with previous ENDOR results shows that the spin-density distribution over the C and Si nuclei differs between the 4H-SiC and 6H-SiC polytypes. The main part of the spin density in 4H-SiC is located on the Si sublattice. In contrast, in 6H-SiC the main part of the spin density is located on the C sublattice. An explanation for the difference in the electronic wave function of the N donor in 4HSiC and 6H-SiC can be found in the large difference in the band structure of two polytypes and in the position of the minima in the Brillouin zone.

• Periodical: Materials Science Forum (Volumes 483-485)
• Pages: 501-506
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.483-485.501
• Online since: May 2005
• Authors: Uwe Gerstmann, E. Rauls, Harald Overhof, Thomas Frauenheim
• Keywords: Density Function Theory (DFT), Doping, Effective-Mass Theory, Molecular Dynamic (MD), Shallow Defects

References

[1] Recent Major Advances in SiC, ed. by W. J. Choyke, H. Matsunami, and G. Pensl, Springer-Verlag Berlin (2004).

[2] M. Bockstedte, A. Mattausch, and O. Pankratov, Appl. Phys. Lett. 85, 58 (2004).

[3] A.I. Veinger, A.G. Zabrodski, G.A. Lomakina, E.N. Mokhov, Sov. Phys. Solid State 28, 917 (1986).

[4] E.N. Kalabukhova, S.N. Lukin, and E.N. Mokhov, Sov. Phys. Solid State 35, 361 (1993).

[5] S. Greulich-Weber, Phys. Stat. Sol. A 162, 95 (1997).

[6] E. Rauls, M.V.B. Pinheiro, S. Greulich-Weber, and U. Gerstmann, Phys. Rev. B 70, 85202 (2004).

[7] P.G. Baranov, I.V. Il'in, E.N. Mokhov, H.J. von Bardeleben, and J.L. Cantin, Phys. Rev. B 66, 165206 (2002).

[8] A. Gali, P. De´ak, P.R. Briddon, R.P. Devaty, and W.J. Choyke, Phys. Rev. B 61, 12602 (2000).

[9] E. Rauls, U. Gerstmann, H. Overhof, and Th. Frauenheim, Physica B 340-342, 184 (2003).

DOI: 10.1016/j.physb.2003.09.234

[10] M.V.B. Pinheiro, S. Greulich-Weber, and J. -M. Spaeth, Physica B 340-342, 146 (2003).

[11] H. Overhof and U. Gerstmann, Phys. Rev. Lett. 92, 087602 (2004).

[12] Th. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai, R. Scholz, phys. stat. sol. (b) 217, 41 (2000).

DOI: 10.1002/(sici)1521-3951(200001)217:1<41::aid-pssb41>3.0.co;2-v

[13] E. Rauls, A. Gali, P. De´ak, and Th. Frauenheim, Phys. Rev. B, Vol. 68, 155208 (2003).

[14] E. Rauls, Dissertation, Universit¨at Paderborn, Germany, (2003).

[15] U. Gerstmann, E. Rauls, Th. Frauenheim, and H. Overhof, Phys. Rev. B 67, 205202 (2003).

[16] E.B. Hale and R.L. Mieher, Phys. Rev. 184 739, (1969); Phys. Rev. 184 751, (1969).

[17] J. L. Ivey and R. L. Mieher, Phys. Rev. B 11, 833, (1975); Phys. Rev. B 11, 849, (1975).

[18] O. Gunnarsson, O. Jepsen, and O. K. Andersen, Phys. Rev. B 27, 7144 (1983).

[19] H. Heißenstein, Dissertation, Universit¨at Erlangen, Germany, (2002).

[20] M. Bockstedte, M. Heid, and O. Pankratov, Phys. Rev. B 67, 193102, (2003).

[21] T. Umeda, J. Isoya, N. Morishita, T. Ohshima, T. Kamiya, Phys. Rev. B 69, 121201(R), (2004).

[22] J. -M. Spaeth, H. Overhof, Point defects in semiconductors and insulators, Springer, Berlin (2002). This article was processed using the LATEX macro package with TTP style.