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Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces

Zhaofu Zhang, Yuzheng Guo Orcid Logo, John Robertson

Applied Physics Letters, Volume: 114, Issue: 16, Start page: 161601

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1063/1.5097567

Abstract

The chemical bonding and the band alignment at Al2O3/GaN and Sc2O3/GaN interfaces are studied using density functional supercell calculations. Using bonding models based on the electron counting rule, we have created the insulating interfaces with a small roughness and a clean bandgap. Ga-O bonds do...

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Published in: Applied Physics Letters
ISSN: 0003-6951 1077-3118
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa50326
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first_indexed 2019-05-13T13:49:38Z
last_indexed 2019-07-18T21:35:07Z
id cronfa50326
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spelling 2019-07-18T14:43:43.0559435 v2 50326 2019-05-13 Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2019-05-13 GENG The chemical bonding and the band alignment at Al2O3/GaN and Sc2O3/GaN interfaces are studied using density functional supercell calculations. Using bonding models based on the electron counting rule, we have created the insulating interfaces with a small roughness and a clean bandgap. Ga-O bonds dominate the interfacial chemical bonding at both interfaces. The calculated band alignment agrees with the experimental values. For the Al2O3 interface, the calculated valence band offset is 1.17 eV using hybrid functionals, while that for the Sc2O3 interface is 0.81 eV. The conduction band offsets for both are larger than 1 eV, and is as large as ∼2 eV for the Al2O3 interface. The calculated band alignments indicate that Al2O3 and Sc2O3 are both suitable insulators for GaN-based MOSFET applications. Journal Article Applied Physics Letters 114 16 161601 0003-6951 1077-3118 31 12 2019 2019-12-31 10.1063/1.5097567 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2019-07-18T14:43:43.0559435 2019-05-13T09:45:27.9417440 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Zhaofu Zhang 1 Yuzheng Guo 0000-0003-2656-0340 2 John Robertson 3 0050326-13052019095144.pdf zhang2019.pdf 2019-05-13T09:51:44.4630000 Output 4855709 application/pdf Version of Record true 2019-05-13T00:00:00.0000000 true eng
title Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
spellingShingle Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
Yuzheng Guo
title_short Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
title_full Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
title_fullStr Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
title_full_unstemmed Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
title_sort Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Zhaofu Zhang
Yuzheng Guo
John Robertson
format Journal article
container_title Applied Physics Letters
container_volume 114
container_issue 16
container_start_page 161601
publishDate 2019
institution Swansea University
issn 0003-6951
1077-3118
doi_str_mv 10.1063/1.5097567
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering
document_store_str 1
active_str 0
description The chemical bonding and the band alignment at Al2O3/GaN and Sc2O3/GaN interfaces are studied using density functional supercell calculations. Using bonding models based on the electron counting rule, we have created the insulating interfaces with a small roughness and a clean bandgap. Ga-O bonds dominate the interfacial chemical bonding at both interfaces. The calculated band alignment agrees with the experimental values. For the Al2O3 interface, the calculated valence band offset is 1.17 eV using hybrid functionals, while that for the Sc2O3 interface is 0.81 eV. The conduction band offsets for both are larger than 1 eV, and is as large as ∼2 eV for the Al2O3 interface. The calculated band alignments indicate that Al2O3 and Sc2O3 are both suitable insulators for GaN-based MOSFET applications.
published_date 2019-12-31T04:01:45Z
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score 11.036706

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