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Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study

Zhaofu Zhang, Yuzheng Guo Orcid Logo, John Robertson

Microelectronic Engineering, Start page: 111039

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1016/j.mee.2019.111039

Abstract

The atomic structures, chemical bonding and band alignment at trivalent oxides X2O3 (where X = Al, Sc and La) and GaN interface are studied based on the density functional supercell calculations. The insulating interfaces with small roughness and a clean bandgap are built based on the electron count...

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Published in: Microelectronic Engineering
ISSN: 0167-9317
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa50670
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first_indexed 2019-06-06T14:58:36Z
last_indexed 2019-06-06T14:58:36Z
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spelling 2019-06-06T09:56:48.4451996 v2 50670 2019-06-06 Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2019-06-06 GENG The atomic structures, chemical bonding and band alignment at trivalent oxides X2O3 (where X = Al, Sc and La) and GaN interface are studied based on the density functional supercell calculations. The insulating interfaces with small roughness and a clean bandgap are built based on the electron counting rule. The results prove that GaO bonds dominate the interfacial chemical bonding for all the interfaces, and the calculated oxide/GaN band alignment consistent with the experimental values. All the oxides are proved to have the type-I band alignment with GaN with hybrid functional calculation. For the Al2O3 interface, the calculated valence band offset is 1.17 eV, while that for the Sc2O3 and La2O3 interface are 0.81 eV and 0.95 eV, respectively. The calculated conduction band offsets are all larger than 1 eV, and as large as 1.8 eV for the Al2O3 interface. The theoretically calculated band alignments indicate that the studied trivalent oxides Al2O3, Sc2O3 and La2O3 are all suitable gate insulators for GaN-based MOSFET applications. Journal Article Microelectronic Engineering 111039 0167-9317 Band alignment, Al2O3/GaN interface, Sc2O3/GaN interface, La2O3/GaN interface, First-principles calculation 31 12 2019 2019-12-31 10.1016/j.mee.2019.111039 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2019-06-06T09:56:48.4451996 2019-06-06T09:43:19.8845902 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 0050670-06062019094551.pdf zhang2019(2).pdf 2019-06-06T09:45:51.2770000 Output 4288518 application/pdf Accepted Manuscript true 2020-06-05T00:00:00.0000000 © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ false eng
title Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
spellingShingle Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
Yuzheng Guo
title_short Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
title_full Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
title_fullStr Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
title_full_unstemmed Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
title_sort Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study
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 Microelectronic Engineering
container_start_page 111039
publishDate 2019
institution Swansea University
issn 0167-9317
doi_str_mv 10.1016/j.mee.2019.111039
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 atomic structures, chemical bonding and band alignment at trivalent oxides X2O3 (where X = Al, Sc and La) and GaN interface are studied based on the density functional supercell calculations. The insulating interfaces with small roughness and a clean bandgap are built based on the electron counting rule. The results prove that GaO bonds dominate the interfacial chemical bonding for all the interfaces, and the calculated oxide/GaN band alignment consistent with the experimental values. All the oxides are proved to have the type-I band alignment with GaN with hybrid functional calculation. For the Al2O3 interface, the calculated valence band offset is 1.17 eV, while that for the Sc2O3 and La2O3 interface are 0.81 eV and 0.95 eV, respectively. The calculated conduction band offsets are all larger than 1 eV, and as large as 1.8 eV for the Al2O3 interface. The theoretically calculated band alignments indicate that the studied trivalent oxides Al2O3, Sc2O3 and La2O3 are all suitable gate insulators for GaN-based MOSFET applications.
published_date 2019-12-31T04:02:12Z
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score 11.012678

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