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Title: 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:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States). Materials Dept.
  2. 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. doi: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. doi: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 = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 13 works
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Figures / Tables:

FIG. 1 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 » bottom inset the corundum unit cell. Octahedrally coordinated sites are indicated in blue and tetrahedrally coordinated sites in green. Small red spheres depict O atoms.« less

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