A Multiscale Study of the Epitaxial CVD of Si from Chlorosilanes

  • Carlo Cavallotti
  • Davide Moscatelli
  • Alessandro Veneroni
Conference paper
Part of the ISNM International Series of Numerical Mathematics book series (ISNM, volume 149)


The deposition of epitaxial thin solid films of Si from chlorosilanes was investigated using a multiscale approach. Gas phase and surface kinetic schemes were developed using kinetic constants that, when not found in the literature, were calculated using density functional and transition state theory. Temperature fields, velocity profiles and mass transport rates inside the deposition reactor were calculated solving mass, momentum and energy conservation equations in two dimensions. Finally, the morphology evolution of the film was investigated with three-dimensional Kinetic Monte Carlo. Diffusion parameters of adsorbed Cl atoms were calculated with density functional theory representing the surface as clusters. The results of the simulations show that the surface chemistry might be more complicated than expected. The calculated presence of a significant concentration of islands and rough terrace steps is in fact likely to influence the HCl desorption kinetics, which appears now to be not consistent with experimental data.


Chemical vapor deposition quantum chemistry kinetic Monte Carlo 


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  1. [1]
    M.L. Hitchmann, K.F. Jensen, Chemical Vapor Deposition — Principles and Applications. Academic Press (1993).Google Scholar
  2. [2]
    M. Masi, V. Bertani, C. Cavallotti, S. Carra, Towards a multiscale approach to the growth of silicon films by chemical vapor deposition. Mat. Chem. Phys. 66 (2000), 229–235.CrossRefGoogle Scholar
  3. [3]
    C. Cavallotti, M. Masi, D. Crippa, L. Rode, M. Masi (Ed.), Silicon Epitaxy. Academic Press (2001).Google Scholar
  4. [4]
    C. Hirsch, Numerical Computation of Internal and External Flow, Vol. 1. John Wisley & Sons (1988).Google Scholar
  5. [5]
    C.C. Battaile, D.J. Srolovitz, Kinetic Monte Carlo simulation of chemical vapor deposition. Ann. Rev. Mat. Res. 32 (2002), 297–319.CrossRefGoogle Scholar
  6. [6]
    T. Uehara, R.F. Sekerka, Phase field simulations of faceted growth for strong anisotropy of kinetic coefficient. J. Crystal Growth 254 (2003), 251–261.CrossRefGoogle Scholar
  7. [7]
    H. Simka, B.G. Willis, I. Lengyel, K.F. Jensen, Computational chemistry predictions of reaction processes in organometallic vapor phase epitaxy. Prog. Cryst. Growth Charact. 35 (1997), 117–147.CrossRefGoogle Scholar
  8. [8]
    K.F. Jensen, S.T. Rodgers, R. Venkataramani, Multiscale modeling of thin film growth. Current Opinion in Solid State & Materials Science 6 (1998), 562–569.Google Scholar
  9. [9]
    A.D. Becke, Density-functional thermochemistry: 3. The role of exact exchange. J. Chem. Phys. 98 (1993), 5848–5652.Google Scholar
  10. [10]
    C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into functional of the electron-density. Phys. Rev. B 37 (1988), 785–789CrossRefGoogle Scholar
  11. [11]
    C. Peng, P.Y. Ayala, H.B. Schlegel, M.J. Frisch, Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comp. Chem. 17 (1996) 49–56.CrossRefGoogle Scholar
  12. [12]
    K.A. Fichthorn, W.H. Weinberg, Theoretical foundations of dynamic Monte Carlo simulations. J. Chem. Phys. 95 (1991) 1090–1096.CrossRefGoogle Scholar
  13. [13]
    G. Valente, C. Cavallotti, M. Masi, S. Carra, Reduced order model for the CVD of epitaxial silicon from silane and chlorosilanes. J. Crystal Growth 230 (2001) 247–257.CrossRefGoogle Scholar
  14. [14]
    C. Cavallotti, V. Gupta, C. Sieber, K.F. Jensen, Dissolution reaction of Cu-I(hfac)L compounds relevant to the chemical vapor deposition of copper. Phys. Chem. Chem. Phys. 5 (2003) 2818–2817.CrossRefGoogle Scholar
  15. [15]
    M.A. Mendicino, E.G. Seebauer, Adsorption of TiCl4, SiH-4, and Hcl on Si(100) — Application to TiSi-2 chemical vapor deposition and Si etching. J. Electrochem Soc. 140 (1993) 1786–1793.Google Scholar
  16. [16]
    P. Gupta, P.A. Coon, B.G. Koehler, S.M. George, Adsorption and desorption-kinetics for Sicl4on Si(111)7 × 7. J. Chem. Phys. 93 (1990) 2827–2835.CrossRefGoogle Scholar

Copyright information

© Birkhäuser Verlag Basel/Switzerland 2005

Authors and Affiliations

  • Carlo Cavallotti
    • Davide Moscatelli
      • Alessandro Veneroni
        • 1
      1. 1.Dept. Chimica, Materiali e Ingegneria ChimicaPolitecnico di MilanoMilanoItaly

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