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3-D Atomistic Kinetic Monte Carlo Simulations of Point Defect Incorporation During CVD Diamond Film Growth

Published online by Cambridge University Press:  10 February 2011

C. Battaile ,
D. J. Srolovitz  and
J. E. Butler
C. Battaile
Affiliation:
MSE Department, University of Michigan, Ann Arbor MI 48109, srol @umich.edu
D. J. Srolovitz
Affiliation:
MSE Department, University of Michigan, Ann Arbor MI 48109, srol @umich.edu
J. E. Butler
Affiliation:
Gas/Surface Dynamics Section, Code 6174, Naval Research Laboratory, Washington DC 20375
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Abstract

The incorporation of vacancies and H atoms into { 100}- and { 111 }-oriented diamond films during CVD growth in an atmosphere of H, H2, CH3, and C2H2 is simulated atomistically. The growing films are represented in three dimensions by a diamond cubic lattice, and the temporal evolution of the surfaces is accomplished by a kinetic Monte Carlo method. The dimer bonding of diamond atoms on the { 100} surface is treated explicitly. Growth begins on { 100}(2xl):H and { 11 }:H surfaces containing 288 and 300 atoms, respectively, in the surface plane, and the growth of approximately sixty atomic layers (18,000 atoms) is accomplished at each of fifteen substrate temperatures between 800 and 1500 K. The growth rates depend on the combined contributions to growth from CH3 and C2H2, whereas the point defect concentrations depend on the ratio of C2H2 to CH3 growth. The maximum { 100} growth rate is achieved at approximately 1200 K. Point defect concentrations are low at temperatures below 1300 K, but become high above 1300 K. Growth efficiency, defined as the ratio of growth rate to defect concentration, is maximum for both film orientations at substrate temperatures in the vicinity of 1100 to 1200 K.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 441: Thin Films – Structure and Morphology , 1996 , 509
Copyright
Copyright © Materials Research Society 1997

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References

1. Spear, K.E., J. Amer. Ceram. Soc. 72, p. 171 (1989).Google Scholar
2. Butler, J.E. and Woodin, R.L., Phil. Trans. Roy. Soc. Lond. A 342, p. 209 (1993).Google Scholar
3. Brenner, D.W., Phys. Rev. B 42, p. 9458 (1990).Google Scholar
4. Garrison, B.J., Dawnkaski, E.J., Srivastava, D., and Brenner, D.W., Science 255, p. 835 (1992).Google Scholar
5. Yang, Y.L. and D'Evelyn, M.P., J. Amer. Chem. Soc. 114, p. 2796 (1992).Google Scholar
6. Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W., and Lauer, S., Phys. Rev. B 48, p. 18189 (1993).Google Scholar
7. Frenklach, M. and Wang, H., Phys. Rev. B 43, p. 1520 (1991).Google Scholar
8. Harris, S.J. and Goodwin, D.G., J. Phys. Chem. 97, p. 23 (1993).Google Scholar
9. Coltrin, M.E. and Dandy, D.S., J. Appi. Phys. 74, p. 5803 (1993).Google Scholar
10. Dawnkaski, E.J., Srivastava, D., and Garrison, B.J., J. Chem. Phys. 104, p. 5997 (1996).Google Scholar
11. Clark, M.M., Raff, L.M., and Scott, H.L., Comp. in Phys. 10, p. 584 (1996).Google Scholar
12. Bortz, A.B., Kalos, M.H., and Lebowitz, J.L., J. Comput. Phys. 17, p. 10 (1975).Google Scholar
13. Hassold, G.N. and Holm, E.A., Comp. in Phys. 7, p. 97 (1993).Google Scholar
14. Harris, S.J. and Belton, D.N., Jap. J. Appl. Phys. 30, p. 2615 (1991).Google Scholar
15. Skokov, S., Weiner, B., and Frenklach, M., J. Phys. Chem. 99, p. 5616 (1995).Google Scholar