Molecular dynamics simulations of La2O3 thin films on SiO2

Abstract

Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La2O3 thin films. Due to the lattice mismatch, heteroepitaxial thin films are subject to very large stress. For this reason the behavior of La2O3 thin films at SiO2 interface becomes an important concern. Our result indicates that La2O3 can uniformly wet SiO2 surface. The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La2O3 on SiO2 indicates that the lattice mismatch between SiO2 and La2O3 is sufficiently large to prevent the formation of even short-range orders in La2O3 film.