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CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation

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Abstract

This study presents numerical modeling based on a relatively limited number of gas-phase and surface reactions to simulate the growth rate of aluminum nitride layers on AlN templates and c-plane sapphire in a broad range of deposition parameters. Modeling results have been used to design particular experiments in order to understand the influence of the process parameters on the crystal quality of AlN layers grown in a high-temperature hydride vapor-phase epitaxy process fed with NH3, AlCl3, and H2. Modeling results allow to access to very interesting local quantities such as the surface site ratio and local supersaturation. The developed universal model starting from local parameters might be easily transferred to other reactor geometry and process conditions. Among the investigated parameters (growth rate, temperature, local supersaturation, gas-phase N/Al ratio, and local surface site N/Al ratio), only the growth rate/supersaturation or growth rate/temperature relationships exhibit a clear process window to use in order to succeed in growing epitaxial AlN layers on c-plane sapphire or AlN templates. Gas-phase N/Al ratio and local surface site N/Al ratio seem to play only a secondary role in AlN epitaxial growth.

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Abbreviations

(S) :

Surface site

(B) :

Bulk or solid species

[A] :

Gas-phase concentration of species A (mol m−3)

a k :

Pre-exponential factor for reaction k (consistent units)

[C(S)]:

Surface site concentration of species C (mol m−2)

E ak :

Activation energy for reaction k (J mol−1)

k k :

Rate constant for reaction k (s−1 or mol−1 m3 s or mol−2 m6 s)

M :

Unspecified species (–)

M A :

Molar mass for gaseous specie A (kg mol−1)

P A :

Partial pressure of A at the growing AlN surface (Pa)

\(P_{A}^{*}\) :

Equilibrium pressure of A versus AlN in vacuum (Pa)

R :

Ideal gas constant (J mol−1 K−1)

T :

Temperature (K)

β k :

Temperature exponent for reaction k (–)

γ A :

Sticking coefficient for gaseous species A (–)

γ 0 :

Pre-exponential factor for the sticking coefficient (–)

Γ tot :

Total surface site concentration (mol m−2)

v k :

Production rate of solid surface for reaction k (mol m−2 s−1)

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Authors and Affiliations

  1. SIMaP CNRS, Grenoble INP, UJF, 1130 Rue de la Piscine, 38402, Saint Martin d’Hères, France

    R. Boichot, N. Coudurier, F. Mercier, N. Baccar, E. Blanquet & M. Pons

  2. ACERDE, 354 Voie Magellan, Alpespace, 73800, Ste Hélène du Lac, France

    N. Coudurier & A. Claudel

  3. DCM Chimie Théorique, Bâtiment Chimie C, 38402, Saint Martin d’Hères, France

    A. Milet

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  1. R. Boichot
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Correspondence to R. Boichot.

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Published as part of a special collection of articles focusing on chemical vapor deposition and atomic layer deposition.

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Boichot, R., Coudurier, N., Mercier, F. et al. CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation. Theor Chem Acc 133, 1419 (2014). https://doi.org/10.1007/s00214-013-1419-8

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