Structural and electronic properties of Ga2O3-Al2O3 alloys
Abstract
Ga2O3 is emerging as an important electronic material. Alloying with Al2O3 is a viable method to achieve carrier confinement, to increase the bandgap, or to modify the lattice parameters. However, the two materials have very different ground-state crystal structures (monoclinic β-gallia for Ga2O3 and corundum for Al2O3). Here, we use hybrid density functional theory calculations to assess the alloy stabilities and electronic properties of the alloys. We find that the monoclinic phase is the preferred structure for up to 71% Al incorporation, in close agreement with experimental phase diagrams, and that the ordered monoclinic AlGaO3 alloy is exceptionally stable. We also discuss bandgap bowing, lattice constants, and band offsets that can guide future synthesis and device design efforts.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 11, 2018
- Source ID
- 10.1063/1.5036991
Entities
People
- Chris G. Van de Walle
- Hartwin Peelaers
- James S. Speck
- Joel B Varley
Organizations
- Air Force Office of Scientific Research
- Lawrence Livermore National Laboratory
- National Science Foundation
- United States Department of Energy