A Cluster Approach for the modelling of the layer-by-layer growth of SiC polytypes

Gerard L. Vignoles (1) , Laurent Ducasse (2, 3)

1 LCTS - Laboratoire des Composites Thermostructuraux
2 LPCM - Laboratoire de Physico-Chimie Moléculaire
3 ISM - Institut des Sciences Moléculaires

A cluster approach has been designed in order to confirm the physical bases of a previously presented dynamical model for chemical vapor deposition-chemical vapor infiltration SiC growth (Vignoles, G. L. J. Cryst. Growth 1992, 118, 430). The clusters consist of two or three Si-C bilayers; the relaxation of the bond lengths in the upper bilayer of the clusters simulates the impingement of a new bilayer on the crystal surface. The quantities relevant to the model (energies and optimized geometries) have been calculated at the semiempirical level. The use of regular series of clusters allowed us to obtain extrapolated values for infinite surfaces. Qualitative agreement has been obtained between the cluster calculations and the assumptions made for the dynamical model.

Mots clés: Silicon carbide; polytypism; clusters

Domaines: Matériaux; Chimie théorique et/ou physique

Gerard L. Vignoles, Laurent Ducasse. A Cluster Approach for the modelling of the layer-by-layer growth of SiC polytypes. The Journal of physical chemistry, 1995, 99 (15), pp.5402-5412. ⟨hal-00327601⟩