Calculational Evaluation of the Adsorption–Desorption Behavior of Pyrolysis Products in GaAsxP1 –x Metalorganic Vapor Phase Epitaxy

— Density functional theory calculations have been used to determine the adsorption and desorption potentials of pyrolysis products on the substrate in the GaAs x P 1 – x /GaAs metalorganic vapor phase epitaxy process. The results have been used in kinetic Monte Carlo simulation of the behavior of the pyrolysis products on the growth surface, with allowance for adsorption, desorption, and diffusion. The simulation results agree well with experimental data. The proposed calculation algorithm can be used to study the adsorption–desorption behavior of materials in other systems.