Potential gallium oxynitrides with a derived spinel structure

The structural and electronic properties of a spinel structure of Ga3NO3 are investigated. Comparison is made with zinc-blende and wurtzite GaN as well as with beta-Ga2O3, all of which are important direct gap materials. It is suggested that spinel Ga3NO3 may be formed through an alloyed mixture of GaN and Ga2O3. Ga3NO3 is also predicted to be a direct gap material with a value lying close to its nitride counterparts. The calculated lattice constant of the spinel Ga3NO3 is in excellent agreement with the structure of a recently synthesized cubic gallium oxynitride phase with an identified elemental composition near Ga2.8N0.5O3.5. (C) 2003 Elsevier B.V. All rights reserved.