Analysis of influence of interface atom layout on the possibilities of GaAs thin layers and silicon substrates coupling obtained from liquid phase is presented. Significant lattice mismatch between Si and A III B V crystals as well as significant difference in sizes of atoms of adjoining structures may cause instability of interface on a stage of their mutual exposition. The main aim of this work is to find such configurations of atoms near the interface, which minimise a value of the coupling energy. The authors present a model of atoms interactions, based on the Morse potential. There was also elaborated an algorithm of numerical calculations of the total energy of interactions between the atoms near the interface as a function of substrate orientation.
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