Computational Materials Science for Molecular Beam Epitaxial Growth

Molecular beam epitaxial growth of III-nitrides and their alloys is systematically investigated from the viewpoint of computational materials science. Ab initio-based approach incorporating growth conditions such as temperature and beam equivalent pressure is successfully applied to predict surface phase diagrams and adsorption-desorption behavior on various GaN and InN surfaces with polar, nonpolar, and semipolar orientations. Formation of alloy semiconductors such as In_0.25Ga_0.75N on these surfaces is also discussed in polarity dependence that is favorably compared with experimental results.