Electrical Levels and Diffusion Barriers of Early 3d and 4d Transition Metals in Silicon

Abstract:

Early transition metals (TMs) of the 3d and 4d rows are undesired contaminants in solarandelectronic-grade Si. From the theoretical standpoint, understanding the properties of these TMs insilicon still remains a challenging problem owing to the strong correlations among the TM d-electrons.The present study proposes a first-principles Hubbard-corrected DFT+U approach, with on-site parametersaccounting separately for electron Coulomb (U) and exchange (J) effects. We use this approachtogether with conventional DFT to determine electrical levels and migration barriers of early3d (Ti, V and Cr) and 4d (Zr, Nb and Mo) TMs in Si. Comparisons with experimental data allowedus to uniquely assign the deep levels in the gap appraising also the effect of on-site correlation. Ourresults also resolve existing controversies in the literature concerning the type and origin of the donorlevels of Cr and Mo. For all the metals, with the exception of Cr, high barriers of interstitial diffusionare obtained, thus confirming that most of these TMs are slow diffusers in silicon.

• Periodical: Solid State Phenomena (Volume 242)
• Pages: 264-270
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.242.264
• Online since: October 2015
• Authors: A.G. Marinopoulos, P. Santos, J. Coutinho
• Keywords: Diffusion, Energy Levels, Silicon, Transition Metals

References

[1] A. R. Peaker, V. P. Markevich, B. Hamilton, G. Parada, A. Dudas, A. Pap, E. Don, B. Lim, J. Schmidt, L. Yu, Y. Yoon, and G. Rozgonyi. Phys. Status Solidi A, 209: 1884, (2012).

DOI: 10.1002/pssa.201200216

[2] E. R. Weber. Appl. Phys. A, 30: 1, (1983).

[3] H. H. Woodbury and G. W. Ludwig. Phys. Rev., 117: 102, (1960).

[4] G. W. Ludwig and H. H. Woodbury. Solid State Phys., 13: 223, (1962).

[5] H. Lemke. phys. stat. sol. (a), 122: 617, (1990).

[6] M. L. Polignano, D. Codegoni, G. Borionetti, F. Bonoli, J. Brivio, S. Greco, A. Marino, P. Monge, I. Patoprsta, V. Privitera, and C. Riva. ECS Transactions, 33: 133-144, (2010).

DOI: 10.1149/1.3485688

[7] G. G. DeLeo, G. D. Watkins, and W. B. Fowler. Phys. Rev. B, 25: 4972, (1982).

[8] H. Katayama-Yoshida and A. Zunger. Phys. Rev. B, 31: 8317, (1985).

[9] F. Beeler and M. Scheffler. Materials Science Forum, 38-41: 257-262, (1989).

[10] F. Beeler, O. K. Andersen, and M. Scheffler. Phys. Rev. B, 41: 1603, (1990).

[11] D. E. Woon, D. S. Marynick, and S. K. Estreicher. Phys. Rev. B, 45: 13383, (1992).

[12] Y. Kamon, H. Harima, A. Yanase, and H. Katayama-Yoshida. Physica B, 308-310: 391, (2001).

[13] Z. Z. Zhang, B. Partoens, K. Chang, and F. M. Peeters. Phys. Rev. B, 77: 155201, (2008).

[14] K. Sánchez, I. Aguilera, P. Palacios, and P. Wahnón. Phys. Rev. B, 79: 165203, (2009).

[15] D. J. Backlund and S. K. Estreicher. Phys. Rev. B, 81: 235213, (2010).

[16] V. P. Markevich, S. Leonard, A. R. Peaker, B. Hamilton, A. G. Marinopoulos, and J. Coutinho. Appl. Phys. Lett., 104: 152105, (2014).

DOI: 10.1063/1.4871702

[17] B. Himmetoglu, A. Floris, S. de Gironcoli, and M. Cococcioni. International Journal of Quantum Chemistry, 114: 14-49, (2014).

[18] V. Anisimov, J. Zaanen, and O. K. Andersen. Phys. Rev. B, 44: 943, (1991).

[19] A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen. Phys. Rev. B, 52: R5467, (1995).

[20] M. Cococcioni and S. de Gironcoli. Phys. Rev. B, 71: 035105, (2005).

[21] B. Himmetoglu, R. M. Wentzcovitch, and M. Cococcioni. Phys. Rev. B, 84: 115108, (2011).

[22] G. Kresse and J. Hafner. Phys. Rev. B, 47: 558, (1993).

[23] G. Kresse and J. Hafner. Phys. Rev. B, 49: 14251, (1994).

[24] G. Kresse and J. Furthmüller. Phys. Rev. B, 54: 11169, (1996).

[25] G. Kresse and D. Joubert. Phys. Rev. B, 59: 1759, (1999).

[26] J. P. Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett., 77: 3865, (1996).

[27] A. Resende, R. Jones, S. Oberg, and P. R. Briddon. Phys. Rev. Lett., 82: 2111, (1999).

[28] G. W. Ludwig and H. H. Woodbury. Phys. Rev. Lett., 98: 5, (1960).

[29] T. Sadoh, H. Nakashima, and T. Tsurushima. J. Appl. Phys., 72: 520, (1992).

[30] H. Feichtinger and R. Czaputa. Appl. Phys. Lett., 39: 706, (1981).

[31] A. A. Zolotukhin and L. S. Milevskii. Sov. Phys. Semicond., 10: 914, (1976).

[32] J. R. Davis, A. Rohatgi, R. H. Hopkins, P. D. Blais, P. R. Choudhury, J. R. McCormick, and H. C. Mollenkopf. IEEE Transactions on Electron Devices, 27(4): 677, (1980).

DOI: 10.1109/t-ed.1980.19922

[33] T. Kunio, T. Yamazaki, E. Ohta, and M. Sakata. Solid State Electronics, 26(2): 155-160, (1983).

DOI: 10.1016/0038-1101(83)90117-x

[34] H. Conzelmann, K. Graff, and E. R. Weber. Appl. Phys. A, 30: 169-175, (1983).

[35] D. Mathiot and S. Hocine. J. Appl. Phys. Phys., 66: 5862, (1989).

[36] A. Rohatgi, R. H. Hopkins, J. R. Davis, and R. B. Campbell. Solid State Electronics, 23: 1185, (1980).

[37] B. B. Paudyal, K. R. McIntosh, D. H. Macdonald, and G. Coletti. J. Appl. Phys., 107: 054511, (2010).

[38] M. Schulz. Appl. Phys., 4: 225-236, (1974).

[39] T. Hamaguchi and Y. Hayamizu. Jpn. J. Appl. Phys., 30: L1837-L1839, (1991).

[40] S. M. Cox. ECS Journal of Solid State Science and Technology, 3: P397, (2014).

[41] R. Singh, S. J. Fonash, and A. Rohatgi. Appl. Phys. Lett., 49: 800, (1986).

[42] S. Hocine and D. Mathiot. Appl. Phys. Lett., 53: 1269, (1988).

[43] T. Sadoh and H. Nakashima. Appl. Phys. Lett., 58: 1653, (1991).

[44] J. Zhu, J. Diz, D. Barbier, and A. Laugier. Materials Sci. and Eng. B, 4: 185, (1989).

[45] J. L. Benton, D. C. Jacobson, B. Jackson, J. A. Johnson, T. Boone, D. J. Eaglesham, F. A. Stevie, and J. Becerro. J. Electrochem. Soc., 146(5): 1929, (1999).

DOI: 10.1149/1.1391868