Zn3In2O6-crystallographic and electronic structure
Abstract
The crystal structure of Zn
3
In
2
O
6
, a potential optoelectronic material, has been reinvestigated. Contrary to earlier models, Rietveld refinements on powder diffraction data show that the compound has a layered structure made of InO
2
sheets containing InO6 edge sharing octahedra and of (Zn/In)O layers 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 In
2
O
3
. A common feature of these materials is the dominance of oxygen p states and s-like states in the band structure near the Fermi level.
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