Kinetic Monte Carlo simulation of RHEED from BaTiO3 thin films

Abstract

Abstract We proposed an energy-dependent kinetic Monte Carlo approach to simulate the reflection high-energy electron diffraction intensity during the three-dimensional growth of BaTiO3 thin film using pulsed laser deposition. In the simulation, we employed the Born–Mayer–Huggins potential and assumed the overhanging of atoms in the deposition and diffusion process. The factors considered include the incident kinetic energy, laser repetition rate and mean deposition rate. By changing the values relative to every factor, the effects on the reflection high-energy electron diffraction (RHEED) intensity were studied. Being in good agreement with the experimental observations, the results provide an understanding on the evolution of the morphology about BaTiO3 thin film and a basic exploration of the epitaxial growth process of ionic oxides with perovskite-type structures.