Kinetic Monte Carlo Simulation of the Growth of AlN Films by Metal Organic Chemical Vapor Deposition

Abstract

Based on first‐principle calculation and Grove's model of chemical vapor deposition, a kinetic Monte Carlo (KMC) simulation of AlN film growth by metal organic chemical vapor deposition (MOCVD) is studied. The previous KMC simulation of group III nitrides just involved surface reactions, whereas the simulation herein takes consideration of the gas‐phase reactions. First, the activation energy of chemical reactions during AlN film growth by MOCVD is calculated to establish the model. Then, the reaction rate parameters of gas‐phase and surface reactions are modified based on Grove's model. Furthermore, the effects of temperature and pressure on growth rate and surface roughness are investigated by KMC simulation. The simulation results demonstrate that ≈1100 °C with lower pressure is an appropriate growth condition for AlN films by MOCVD. The theoretical calculations provide an important insight into the optimization of AlN films in growth rate and surface roughness at the microscopic level during the growth process in the experiment.