Spontaneous ionization of hydrogen atoms at the Si − SiO2 interface

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 12, 2004, Pages

  Edwards, Arthur H ^a   Schultz, Peter A ^b   Hjalmarson, Harold P ^b  

^a AIR FORCE RESEARCH LABORATORY   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; OXYGEN; PROTON; SILICON; SILICON DIOXIDE;

ARTICLE; CALCULATION; ELECTRONICS; HYDROGEN BOND; IONIZATION; SEMICONDUCTOR; SURFACE PROPERTY;

EID: 2342422740     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.125318     Document Type: Article

References (33)

1. P. Balk, Extended Abs., Electronics Div.; Electrochem. Soc. 14, 237 (1965).
2. P. Balk: Microelectron. Eng.: 48, 3 (1998).
3. N.S. Saks and R.W. Rendell: IEEE Trans. Nucl. Sci.: 39, 2220 (1992).
4. R.E. Stahlbush, A.H. Edwards, D.L. Griscom, and B.J. Mrstik: J. Appl. Phys.: 73, 658 (1993).
5. K. Vanheusden and A. Stesmans: Appl. Phys. Lett.: 64, 2575 (1994).
6. K. Vanheusden et al: Nature (London): 386, 587 (1997).
7. K. Vanheusden, W.L. Warren, and R.A.B. Devine: J. Non-Cryst. Solids: 216, 116 (1997).
8. R. A. Anderson et al., Sandia National Laboratories. Technical Report No. SAND2001-0139, 2001 (unpublished).
9. A.H. Edwards, J.A. Pickard, and R.E. Stahlbush: J. Non-Cryst. Solids: 179, 148 (1994).
10. P.E. Bunson, M.D. Ventra, S.T. Pantelides, R.D. Schrimf, and K.F. Galloway: IEEE Trans. Nucl. Sci.: 46, 1568 (1999).
11. P.E. Blöchl: Phys. Rev. B: 62, 6158 (2000).
12. A. Yokozawa and Y. Miyamoto: Phys. Rev. B: 55, 13 783 (1997).
13. A.H. Edwards, W.M. Shedd, and R.D. Pugh: J. Non-Cryst. Solids: 289, 42 (2001).
14. H. A. Kurtz and S. P. Karna, Trans. Nucl. Sci. (to be published).
15. S.T. Pantelides, S.N. Rashkeev, R. Buczko, D.M. Fleetwood, and R.D. Schrimpf: IEEE Trans. Nucl. Sci.: 47, 2262 (2000).
16. A. Courtot-Descharles, P. Paillet, J.-L. Leray, and O. Flament: Mater. Sci. Semicond. Process.: 3, 143 (2000).
17. M.H. Reilly: J. Phys. Chem. Solids: 31, 1041 (1970).
18. S.T. Pantelides and W.A. Harrison: Phys. Rev. B: 13, 2667 (1976).
19. A. Edwards, even if the ionization potential of the hydrogen atom is unchanged in the solid, which is unlikely, this argument is valid. Assuming that the electron affinity is 0.9 eV, the experimental value, and the band gap of silicon dioxide is 9 eV, the one-electron level would be some 2.6 eV below the valence-band edge. However, the bonding bands of silicon dioxide are roughly 6 eV below the valence-band edge. It is more likely that the binding will be reduced due to polarization.
20. A. Edwards, in Hartree-Fock calculations, even including perturbative many-body effects, the potential surface is completely repulsive. In density-functional theory there is a very broad metastable minimum at roughly the same bond length (1.03 Å). However, the barrier to dissociation is only 0.14 eV, so that at room temperature this state will not be observed.
21. W. Kohn and L.J. Sham: Phys. Rev.: 140, A1133 (1965).
22. J.P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett.: 77, 3865 (1996).
23. T. N and J.L. Martins: Phys. Rev. B: 43, 1993 (1990).
24. D.R. Hamann: Phys. Rev. B: 40, 2980 (1989).
25. J. Perdew and A. Zunger: Phys. Rev. B: 23, 5048 (1981).
26. D.M. Ceperly and B.J. Alder: Phys. Rev. Lett.: 45, 566 (1980).
27. A.A. Demkov and O.F. Sankey: Phys. Rev. Lett.: 83, 2038 (1999).
28. A. Pasquarello, M.S. Hybertson, and R. Car: Phys. Rev. Lett.: 74, 1024 (1995).
29. R. Buczko, S.J. Pennycook, and S.T. Pantelides: Phys. Rev. Lett.: 84, 943 (2000).
30. G. Pacchioni, F. Frigoli, D. Ricci, and J.A. Weil: Phys. Rev. B: 63, 054102 (2001).
31. C. Kaneta, J. J. Appl. Phys. (to be published).
32. E. Cartier, J.H. Stathis, and D.A. Buchanan: Appl. Phys. Lett.: 63, 1510 (1993).
33. K. Vanheusden et al: Appl. Phys. Lett.: 73, 674 (1998).