Temperature Stabilized Surface Reconstructions at Polar ZnO(0001)

摘要: The atomic structure of the polar ZnO(0001) surfaces in a dry and humid oxygen environment is studied combining diffraction experiments density-functional theory. Our results indicate that for similar stoichiometries large number very different, but energetically almost degenerate reconstructions exist. Thus vibrational entropy, which could be safely neglected most semiconductor becomes dominant, giving rise to hitherto not reported strong dependence surface phase diagrams on temperature. Based this insight we are able consistently describe explain experimentally observed structures surfaces.