Hostname: page-component-745bb68f8f-b6zl4 Total loading time: 0 Render date: 2025-02-11T20:28:15.917Z Has data issue: false hasContentIssue false
  • English
  • Français

First-Principles Investigations of Hydrogen and Fluorine on Silicon Surfaces

Published online by Cambridge University Press:  25 February 2011

Chris G. Van De Walle
Chris G. Van De Walle*
Affiliation:
Xerox PARC, 3333 Coyote Hill Road, Palo Alto, CA 94304
Get access

Abstract

State-of-the-art first-principles calculations allow detailed studies of the mechanisms by which hydrogen and fluorine interact with silicon. The results for hydrogen are presented in the form of an energy diagram which includes many different configurations. The theoretical values allow a discussion of issues such as hydrogen solubility, and desorption from a Si surface. For fluorine, we investigate the behavior as an interstitial impurity in the bulk, as well as Si-F interactions at or near the surface. A study of the insertion of F atoms into Si-Si bonds elucidates the microscopic mechanisms of etching, and the dependence of etch rate on doping. Thermodynamic aspects of HF etching are briefly discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 259: Symposium B – Chemical Surface Preparation, Passivation and Cleaning for Semiconductor Growth and Processing , 1992 , 375
Copyright
Copyright © Materials Research Society 1992

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Hydrogen in Semiconductors, Semiconductors and Semimetals, Vol. 34, Ed. Pankove, J. I. and Johnson, N. M. (Academic Press, San Diego, 1991).Google Scholar
2 Proceedings of the Sixth Trieste Semiconductor Symposium: Hydrogen in Semiconductors, Ed. Stutzmann, M. and Chevallier, J., (North Holland, Amsterdam, 1991), Physica B 170.Google Scholar
3 Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965);CrossRefGoogle Scholar
4 Hamann, D. R., Schlüter, M., and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979).CrossRefGoogle Scholar
4 Walle, C. G. Van de, Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. Lett. 60, 2761 (1988); C. G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. B 39, 10791 (1989).CrossRefGoogle Scholar
6 Walle, C. G. Van de, Phys. Rev. Lett. 64, 669 (1990).CrossRefGoogle Scholar
7 Denteneer, P. J. H., Walle, C. G. Van de, and Pantelides, S. T., Phys. Rev. Lett. 62, 1884 (1989); Phys. Rev. B 39, 10809 (1989).Google Scholar
8 Denteneer, P. J. H., Walle, C. G. Van de, and Pantelides, S. T., Phys. Rev. B 41, 3885 (1990).Google Scholar
9 Wieringen, A. van and Warmoltz, N., Physica 22, 849 (1956).Google Scholar
10 Walle, C. G. Van de, Physica B 170, 21 (1991).CrossRefGoogle Scholar
11 Herring, C. and Johnson, N. M., in Hydrogen in Semiconductors, Semiconductors and Semimetals, Vol. 34, Ed. Pankove, J. I. and Johnson, N. M., (Academic Press, San Diego, 1991), p. 277.Google Scholar
12 Stull, D. R. and Prophet, H., JANAF Thermochemical Tables, 2nd Ed., U. S. National Bureau of Standards NSRDS-NBS 37, U.S. GPO, WaShington, D.C. (1971).Google Scholar
13 Cardona, M., Phys. Stat. Sol. (b) 118, 463 (1983).Google Scholar
14 Kaxiras, E. and Joannopoulos, J. D., Phys. Rev. B 37, 8842 (1988).CrossRefGoogle Scholar
15 Northrup, J. E., Phys. Rev. B 44, 1419 (1991).Google Scholar
16 Reider, G. A., Höfer, U., and Heinz, T. F., J. Chem. Phys. 94, 4080 (1991).Google Scholar
17 Myers, S. M., Follstaedt, D. M., Stein, H. J., and Wampler, W. R., Phys. Rev. B 45, 3914 (1992).Google Scholar
18 Walle, C. G. Van de, McFeely, F. R., and Pantelides, S. T., Phys. Rev. Lett. 61, 1867 (1988).CrossRefGoogle Scholar
19 Walle, C. G. Van de, McFeely, F. R., and Pantelides, S. T., in Atomic Scale Calculations in Materials Science, edited by Tersoff, J., Vanderbilt, D., and Vitek, V., Materials Research Society Symposia Proceedings, Vol. 141 (Materials Research Society, Pittsburgh, Pennsylvania, 1989), p. 425.Google Scholar
20 Winters, H. F. and Haarer, D., Phys. Rev. B 36, 6613 (1987).CrossRefGoogle Scholar
21 Trucks, G. W., Raghavachari, K., Higashi, G. S., and Chabal, Y. J., Phys. Rev. Lett. 65, 504 (1990).Google Scholar
22 Lange's Handbook of Chemistry, 13th Edition, edited by Dean, J. A., (McGraw-Hill, New York).Google Scholar
23 Chabal, Y. J., Jakob, P., and Higashi, G. S., Technical Digest, International Workshop on Science and Technology for Surface Reaction Process, Tokyo, 1992; G. S. Higashi, Y. J. Chabal, G. W. Trucks, and K. Raghavachari, Appl. Phys. Lett. 56, 656 (1990).Google Scholar