Gas phase and surface kinetic schemes for metal organic chemical vapor deposition processes: a theoretical perspective

In this work we propose a systematic procedure of realization of detailed kinetic schemes for gas phase and surface systems. The fundamental step in this process is the evaluation of the kinetic constants for the considered elementary reaction. Here we propose to evaluate the kinetic constants through statistical thermodynamic methods such as transition state theory using quantum chemistry calculated energies and vibrational frequencies. Different cases where that approach was followed are presented. In particular, we discuss the realization of microscopically reversible kinetic schemes for the chemical vapor deposition of zinc sulfide and cadmium telluride from metal-organic precursors.