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 in this paper, 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.
- Authors:
-
[1];
[1]
- Univ. of California, Santa Barbara, CA (United States). Materials Dept.
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1497947
- Alternate Identifier(s):
- OSTI ID: 1441125
- Report Number(s):
- LLNL-JRNL-752768
Journal ID: ISSN 0003-6951; 938776
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 112; Journal Issue: 24; Journal ID: ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Peelaers, Hartwin, Varley, Joel B., Speck, James S., and Van de Walle, Chris G. Structural and electronic properties of Ga2O3-Al2O3 alloys. United States: N. p., 2018.
Web. doi:10.1063/1.5036991.
Peelaers, Hartwin, Varley, Joel B., Speck, James S., & Van de Walle, Chris G. Structural and electronic properties of Ga2O3-Al2O3 alloys. United States. https://doi.org/10.1063/1.5036991
Peelaers, Hartwin, Varley, Joel B., Speck, James S., and Van de Walle, Chris G. Mon .
"Structural and electronic properties of Ga2O3-Al2O3 alloys". United States. https://doi.org/10.1063/1.5036991. https://www.osti.gov/servlets/purl/1497947.
@article{osti_1497947,
title = {Structural and electronic properties of Ga2O3-Al2O3 alloys},
author = {Peelaers, Hartwin and Varley, Joel B. and Speck, James S. and Van de Walle, Chris G.},
abstractNote = {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 in this paper, 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.},
doi = {10.1063/1.5036991},
journal = {Applied Physics Letters},
number = 24,
volume = 112,
place = {United States},
year = {Mon Jun 11 00:00:00 EDT 2018},
month = {Mon Jun 11 00:00:00 EDT 2018}
}
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Figures / Tables:
FIG. 1: Pseudocubic lattice parameter as a function of alloy composition $x$ for the corundum and mono-clinic structures. Experimental values for mono-clinic are shown as solid black triangles (Ref. 24), open triangles (Ref. 19), and solid downward triangles (Ref. 25). The top inset shows the monoclinic unit cell and themore »
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