An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(1 0 0) surface

In this paper we present a novel integrated approach, which combines kinetic Monte Carlo and molecular dynamics (kMC-MD) methods, and its application in modeling initial steps of ZrO2 film growth on Si(1 0 0) surface. The modification of kMC for non-regular structures consists in dynamical determination of chemical structure at the energy minimization (surface relaxation) step using known and newly developed force field potential. The chemical adsorption and surface reaction probabilities incorporated in the kMC module have been determined from molecular cluster DFT calculations using kinetic transition state theory and Rice–Ramsperger–Kassel–Marcus methods. The force field potential has been developed for ZrO2/SiO2/Si film and interface using electro-negativity equalization method, limited set of available force field parameters and fitting procedure based on DFT calculations of a small molecules with appropriate bonding peculiarities.