Zn3In2O6 - crystallographic and electronic structure

The crystal structure of Zn3In2O6, a potential optoelectronic material, has been reinvestigated. Contrary to earlier models, Rietveld refinements on p owder diffraction data show that the compound has a layered structure made of InO2, sheets containing InO6 edge sharing octahedra and of (Zn/In)O laye rs built from trigonal bipyramids. The electronic structure of the compound was investigated within the local density functional theory using the ASW method and compared to the results obtained for pure In2O3. A common featur e of these materials is the dominance of oxygen p states and s-like states in the band structure near the Fermi level.