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Band alignment at β-Ga2O3/III-N (III=Al, Ga) interfaces through hybrid functional calculations

Sai Lyu1*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: sai.lyu@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:g5-9z [version v1]

Publication date: Aug 14, 2020

How to cite this record

Sai Lyu, Alfredo Pasquarello, Band alignment at β-Ga2O3/III-N (III=Al, Ga) interfaces through hybrid functional calculations, Materials Cloud Archive 2020.93 (2020), doi: 10.24435/materialscloud:g5-9z.

Description

The band alignment and the chemical bonding at the β-Ga2O3/AlN and β-Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III-O (III=Al, Ga) bonds dominating the chemical bonding at both interfaces. The epitaxial relationships between β-Ga2O3 and wurtzite AlN and GaN determined from experiments are adopted in our slab models. These models satisfy electron counting rules and all the dangling bonds are saturated at the interfaces. β-Ga2O3 is found to form type II heterojunctions with both wurtzite AlN and GaN. For the interfaces with AlN and GaN substrates, the calculated valence band offsets are 0.74 and 0.90 eV, respectively. These are in good agreement with experimental values. The obtained band alignments are useful for designing optical and electronic devices based on β-Ga2O3 and group III nitrides.

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Files

File name Size Description
ga2o3.inp
MD5md5:82f4161d5f4a65a0ab405ced134facd5
3.5 KiB Sample CP2K input file corresponding to a hybrid functional calculation of the Ga2O3/AlN interface.
ga2o3_aln.xyz
MD5md5:026d3649d52a4b67d4f5dd0fa4229ac3
32.4 KiB Relaxed geometries (in .xyz format) for the Ga2O3/AlN interface (AlN substrate) obtained using the semilocal PBE functional.
aln_ga2o3.xyz
MD5md5:a90e2a7acc93e37290f77cfa71c6c1aa
32.4 KiB Relaxed geometries (in .xyz format) for the Ga2O3/AlN interface (Ga2O3 substrate) obtained using the semilocal PBE functional.
ga2o3_gan.xyz
MD5md5:17e80e2e0a3b34853c61cef0e4617119
32.4 KiB Relaxed geometries (in .xyz format) for the Ga2O3/GaN interface (GaN substrate) obtained using the semilocal PBE functional.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
S. Lyu, A. Pasquarello, Appl. Phys. Lett. 117, 102103 (2020) doi:10.1063/5.0020442

Keywords

Band alignment Hybrid functional Gallium oxide

Version history:

2020.93 (version v1) [This version] Aug 14, 2020 DOI10.24435/materialscloud:g5-9z