Microscopic theory of hydrogen in silicon devices

IEEE Transactions on Electron Devices

Volumn 47, Issue 10, 2000, Pages 1779-1786

  Van De Walle, Chris G ^a,b   Tuttle, Blair R ^a  

^a PALO ALTO RESEARCH CENTER   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICON; COMPUTATIONAL METHODS; CRYSTAL DEFECTS; HYDROGEN; HYDROGEN BONDS; INTERFACES (MATERIALS); MICROSCOPIC EXAMINATION; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING SILICON; SILICA;

COMPUTATIONAL ELECTRONICS; DENSITY FUNCTIONAL THEORY; SILICON DEVICES;

SEMICONDUCTOR DEVICES;

EID: 0034298157     PISSN: 00189383     EISSN: None     Source Type: Journal    
DOI: 10.1109/16.870547     Document Type: Article

References (57)

1. [ l ] J. I. Pankove and N.M. Johnson, Eds., Hydrogen in Semiconductors, ser. Semiconductors and Semimetals. New York: Academic, 1991, vol. 34.
2. R. A. Street, Hydrogenated Amorphous Silicon. Cambridge, U.K.: Cambridge Univ. Press, 1991.
3. D. L. Staebler and C. R. Wronski, "Reversible conductivity changes in discharge-produced amorphous Si," Appl. Phys. Lett., vol. 31, p. 292, 1977.
4. R. Helms and E. H. Poindexter, "The silicon silicon-dioxide system its microstructure and imperfections," Rep. Prog. Phys., vol. 57, p. 791, 1994.
5. [5 ] J. W. Lyding et al., "Nanoscale patterning and oxidation of H-passivated Si(100)-2xl surfaces with an ultrahigh-vacuum scanning tunneling microscope," A/J/?J. Phys. Lett., vol. 64, p. 2010, 1994.
6. P. Avouris et al., "Breaking individual chemical bonds via STM-induced excitations," Surf. Sci., vol. 363, p. 368, 1996.
7. K. L. Brower, "Dissociation kinetics of hydrogen-passivated (111) Si-SiO2 interface defects," Phys. Rev. B, vol. 42, p. 3444, 1990.
8. _, "Chemical kinetics of hydrogen and (111) Si-SiO2 interface defects," Appl. Phys. Lett., vol. 57, p. 162, 1990.
9. J. W. Lyding, K. Hess, and I. C. Kizilyalli, "Reduction of hot electron degradation in metal oxide semiconductor transistors by deuterium processing," Appl. Phys. Lett., vol. 68, p. 2526, 1996.
10. B. R. Tuttle, W. McMahon, and K. Hess, "Hydrogen and hot electron defect creation at the Si(100)/SiO2 interface of metal-oxide-semiconductor field effect transistors," Superlattices Microstruct., vol. 27, p. 229, 2000.
11. R. Darwich, "Observation by infrared transmission spectroscopy and infrared ellipsometry of a new hydrogen-bond during light-soaking of a-Si-H," Philos. Mag., vol. 72, p. 363, 1995.
12. W. Kohn and L.J. Sham, "Self-consistent equations including exchange and correlation," Phys. Rev. B, vol. 140, p. Al 133, 1965.
13. D. R. Hamann, M. Schluter, and C. Chiang, "Norm-conserving pseudopotentials," Phys. Rev. Lett., vol. 43, p. 1494, 1979.
14. N. Troullier and J. L. Martins, "Efficient pseudopotentials for plane-wave calculations," Phys. Rev B, vol. 43, p. 1993, 1991.
15. C. G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. Pantelides, "Theory of hydrogen diffusion and reactions in crystalline silicon," Phys. Rev. B, vol. 39, p. 10791, 1989.
16. C. G. Van de Walle, "Energies of various configurations of hydrogen in silicon," Phys. Rev. B, vol. 49, p. 4579, 1994.
17. B. Tuttle and J. Adams, "Energetics of hydrogen in amorphous silicon: An ab initio study," Phys. Rev. B, vol. 57, p. 12 859, 1998.
18. N. M. Johnson, C. Herring, and C. G. Van de Walle, "Inverted order of acceptor and donor levels of monatomic hydrogen in silicon," Phys. Rev. Lett., vol. 73, p. 130, 1994.
19. J. Neugebauer and C. G. Van de Walle, "Hydrogen in GaN - novel aspects of a common impurity," Phys. Rev. Lett., vol. 75, p. 4452, 1995.
20. C. Herring and N. M. Johnson, Hydrogen in Semiconductors, J. I. Pankove and N. M. Johnson, Eds. New York: Academic, 1991, vol. 34, p. 279.
21. A. Van Wieringen and N. Warmoltz, "Solubility and diffusivity of hydrogen in silicon," Physica, vol. 22, p. 849, 1956.
22. P. E. Blöchl and E. Smargiassi et al, "First-principles calculations of self-diffusion constants in silicon," Phys. Rev. Lett., vol. 70, p. 2435, 1993.
23. S. T. Pantelides, "Defects in amorphous-silicon - a new perspective," Phys. Rev. Lett., vol. 57, p. 2979, 1986.
24. C. G. Van de Walle and J. Neugebauer, "Hydrogen interactions with self-interstitials in silicon," Phys. Rev. B, vol. 52, p. 14320, 1995.
25. C. G. Van de Walle and R. A. Street, "Structure, energetics, and dissociation of Si-H bonds at dangling bonds in silicon," Phys. Rev. B, vol. 49, p. 14766, 1994.
26. S. K. Estreicher, " Hydrogen-related defects in crystalline semiconductors-a theorist's perspective," Mat. Sci. Engr. Rep., vol. 14, p. 319, 1995.
27. M. Bruel, "Silicon-on-insulator material technology," Electron. Lett., vol. 31, p. 1201, 1995.
28. R. E. Norberg, D. J. Leopold, and P. A. Fedders, "Non-bonded hydrogen in a-Si:H,"/ Non-Cryst. Solids, vol. 227-230, p. 124, 1998.
29. P. A. C. G and P. A. Van de Walle, "Energetics and vibrational frequencies of interstitial H2 molecules in semiconductors," Phys. Rev. Lett., vol. 80, p. 2177, 1998.
30. B. Tuttle, "Energetics and diffusion of hydrogen in SiO2," Phys. Rev. B, vol. 61, p. 4417, 2000.
31. A. W. R. Leitch, V. Alex, and J. Weber, "Raman spectroscopy of hydrogen molecules in crystalline silicon," Phys. Rev. Lett., vol. 81, p. 421, 1998.
32. R. E. Pritchard et al, "Interactions of hydrogen molecules with bondcentered interstitial oxygen and another defect center in silicon," Phys. Rev. B, vol. 56, p. 13118, 1997.
33. Y. J. Chabal and C. K. N. Patel, "Solid hydrogen in amorphous-silicon phase-transition," Phys. Rev. Lett., vol. 53, p. 1771, 1984.
34. _, "Molecular hydrogen in a-Si-H,"Rev. Mod. Phys., vol. 59, p. 835, 1987.
35. A. Yokozawa and Y Miyamoto, "First-principles calculations for charged states of hydrogen atoms in SiO2," Phys. Rev. B, vol. 55, p. 13783, 1997.
36. P. E. Blöchl and J. H. Stathis, "Hydrogen electrochemistry and stressinduced leakage current in silica," Phys. Rev. Lett., vol. 83, p. 372, 1999.
37. B. Tuttle, "Hydrogen and P_b defects at the (11 l)Si-SiO2 interface: An ab initio cluster study," Phys. Rev. B, vol. 60, p. 2631, 1999.
38. B. Tuttle and C. G. Van de Walle, "Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon," Phys. Rev. B, vol. 59, p. 12884, 1999.
39. R. A. Street, C. C. Tsai, J. Kakalios, and W. B. Jackson, "Hydrogen diffusion in amorphous silicon," Philos. Mag. B, vol. 56, p. 305, 1987.
40. S. Zafar and E. A. Schiff, "Hydrogen and defects in amorphous silicon," Phys. Rev. Lett., vol. 66, p. 1493, 1991.
41. J.-H. Wei, M.-S. Sun, and S.-C. Lee, "A possible mechanism for improved light-induced degradation in deuterated amorphous-silicon alloy," Appl. Phys. Lett., vol. 71, p. 1498, 1997.
42. S. Sugiyama, J. Yang, and S. Guha, "Improved stability against light exposure in amorphous deuterated silicon alloy solar cell," Appl. Phys. Lett., vol. 70, p. 378, 1997.
43. T. Matsumoto, Y Masumoto, and N. Koshida, " Reduction of luminescence degradation using deuterium-terminated porous silicon," Proc. Materials Research Soc. Symp. , vol. 452, p. 449, 1997.
44. C. G. Van de Walle and W. B. Jackson, "Reduction of hot electron degradation in metal oxide semiconductor transistors by deuterium processing," Appl. Phys. Lett., vol. 69, p. 2441, 1996.
45. T.-C. Shen et al, "Atomic-scale desorption through electronic and vibrational-excitation mechanisms," Science, vol. 268, p. 1590, 1995.
46. P. Guyot-Sionnest, P. Dumas, Y J. Chabal, and G. S. Higashi, "Lifetime of an adsorbate-substrate vibration: H on Si(l 11)," Phys. Rev. Lett., vol. 64, p. 2156, 1990.
47. P. Guyot-Sionnest, P. H. Lin, and E. M. Miller, "Vibrational dynamics of the Si-H stretching modes of the Si(100)/H 2x1 surface," J. Chem. Phys., vol. 102, p. 4269, 1995.
48. O. Madelung, Ed., Data in Science and Technology: Semiconductors. Berlin, Germany: Springer-Verlag, 1991.
49. R. Biswas, Y.-P. Li, and B. C. Pan, "Enhanced stability of deuterium in silicon," Appl. Phys. Lett., vol. 72, p. 3500, 1998.
50. C. G. Van de Walle and R. A. Street, "Silicon-hydrogen bonding and hydrogen diffusion in amorphous-silicon," Phys. Rev. B, vol. 51, p. 10615, 1995.
51. H. M. Branz, S. E. Asher, B. P. Nelson, and M. Kemp, "Hydrogen diffusion mechanism in amorphous silicon from deuterium tracer studies," J. Non-Cryst. Solids, vol. 164-166, p. 269, 1993.
52. M. Kemp and H. M. Branz, "Hydrogen diffusion in a-Si:H: Solution of the tracer equations including capture by exchange," Phys. Rev. B, vol. 52, p. 13946, 1995.
53. R. A. Street, "Amorphous silicon semiconductors-Pure and hydrogenated," in MRS Symposia Proc., vol. 95, A. Madan, M. Thompson, D. Adler, and Y Hamakawa, Eds. Pittsburgh, PA, 1987, p. 13.
54. B. Tuttle and C. G. Van de Walle, "Exchange of deeply trapped and interstitial hydrogen in silicon," Phys. Rev. B, vol. 59, p. 5493, 1999.
55. B. Tuttle, private communication.
56. E. Cartier, J. H. Stathis, and D. A. Buchanan, "Passivation and depassivation of silicon dangling bonds at the Si/SiO2 interface by atomic-hydrogen," A/J/JJ. Phys. Lett., vol. 63, p. 1510, 1993.
57. J. H. Stathis and E. Cartier, "Atomic hydrogen reactions with P-_b centers at the (100) Si/SiO2 interface," Phys. Rev. Lett., vol. 72, p. 2745, 1994.