Journal of the Electrochemical Society, Vol.146, No.9, 3277-3284, 1999
A kinetic model for the metallorganic chemical vapor deposition of CdTe
Epitaxial deposition of cadmium telluride through metallorganic chemical vapor deposition was investigated. A detailed elementary kinetic scheme of surface and gas-phase reactions occurring during the deposition process was developed and embedded in a one-dimensional fluid-dynamic model based on the boundary-layer theory. Kinetic constants of gas-phase reactions were either found in the literature or determined through quantum chemistry methods. The most important surface processes were identified and studied through quantum chemistry. Quantum chemistry calculations were performed through the three-parameter Becke-Lee-Yang-Parr hybrid (B3LYP) density functional theory using the 3-21G** basis set. Bond dissociation energies of adsorbed methyl groups were calculated, and according to these data, it was proposed that the growth process proceeds through the adsorption of dimethylcadmium, which successively loses a methyl group to give the adsorbed methylcadmium species. Adsorbed methylcadmium successively reacts with a dimethyltellurium gas-phase molecule to give ethane and methylcadmium telluride, which after the loss of the methyl group becomes part of the film. The effect of the carrier gas on the deposition chemistry was also investigated and a possible reason for the decrease in growth rate observed when the carrier gas is changed from hydrogen to helium was proposed. The predictivity of the model was demonstrated through the simulation of experimental growth rate and gas-phase composition data reported in the literature.