Predikce přednostních krystalografických orientací tenkých vrstev ZnO na krystalických substrátech

Abstract

This bachelor thesis deals with a prediction of preferred cryslallographic orientations of wurtzit ZnO thin epitaxial films on selected crystalline substrates – MgO, Al2O3, Si, C, Al2MgO4, SrTiO3. For the prediction, the set of specific scripts in MATLAB is used to calculate structure compatibility, i.e. the number of relevant atomic overlaps of the two crystalographic planes, the ZnO plane and the plane of the selected substrate. For this purpose, the input data characterizing the atomic distribution of the substances in the planes are obtained using the Materials Studio and VESTA programs. The obtained output data in the form of number of relevant overlaps depending on the angle of rotation are interpreted via average values of these overlaps for a given pair of crystallographic planes, standard deviations, graphical dependence of the number of overlaps on the angle of rotation, and in-plane orientations mentioned for substrates (MgO, Al2O3, Al2MgO4, SrTiO3) in scientific articles from which this work draws. The results of this work are in agreement with the experimental data in the articles and the method used thus seems to be suitable for predicting thin films orientations on crystalline substrates.