Overlap and rotate - a simple method for predicting out-of-plane and in-plane orientations of heteroepitaxial thin films

Abstract

The production of heteroepitaxial thin films is increasingly important due to their considerable utility in technical practice. This usability is determined by their specific physical and chemical properties influenced by the mutual crystallographic substrate-film orientation, both the out-of-plane and the in-plane. The possibility of predicting these orientations would reduce the time and financial burden of their experimental determination. This study shows how the out-of-plane and the in-plane orientation of heteroepitaxial film can be predicted by simply calculating number of overlapping atoms in a system of two overlapping crystallographic planes, one of which rotates relatively to the other. Coordinates of atoms in the crystallographic planes are taken from bulk structures, which contributes to the simplicity of the method. The average number of overlapping atoms (calculated from a 360° rotation) and the maximum number of overlapping atoms (including a corresponding angle) indicate the out-of-plane and the in-plane orientation, respectively. The method is tested on various substrate/film systems (SrTiO3/ZnO, Al2MgO4/ZnO, MgO/ZnO, MgO/CuO, Si/Al, MoS2/Au) and the results are compared with experimental data obtained from the literature. The good agreement with the experimental data shows this method to be reliable and sufficiently accurate for heteroepitaxial thin films.