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Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers

Stefan Wolff Orcid Logo, Roland Gillen Orcid Logo, Janina Maultzsch

physica status solidi (b), Volume: 260, Issue: 12

Swansea University Author: Roland Gillen Orcid Logo

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DOI (Published version): 10.1002/pssb.202300376

Abstract

Antimony shows promise as a 2D mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading to significant changes in electronic properties. These changes are influenced by the degree of oxidation....

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Published in: physica status solidi (b)
ISSN: 0370-1972 1521-3951
Published: Wiley 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa66644
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spelling v2 66644 2024-06-11 Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers 8fd99815709ad1e4ae52e27f63257604 0000-0002-7913-0953 Roland Gillen Roland Gillen true false 2024-06-11 ACEM Antimony shows promise as a 2D mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading to significant changes in electronic properties. These changes are influenced by the degree of oxidation. Utilizing density-functional theory calculations, stable configurations of bilayer antimony oxide and their corresponding electronic properties are studied. Additionally, different stacking arrangements and their effects on the physical properties of the materials are investigated. Furthermore, the analysis encompasses strain-free heterobilayers containing both pristine and oxidized antimonene layers, aiming to understand the interplay between these materials and their collective impact on the bilayer properties. In the results, insight is provided into how the properties of antimony-based bilayer structures can be modified by adjusting stoichiometry and stacking configurations. Journal Article physica status solidi (b) 260 12 Wiley 0370-1972 1521-3951 2D materials; antimonene; density-functional theory (DFT); tunable bandgaps 1 12 2023 2023-12-01 10.1002/pssb.202300376 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University Another institution paid the OA fee Federal and Bavarian State Authorities. Grant Number: Project b181dc Erlangen National High Performance Computing Center (NHR@FAU). Grant Number: Project b181dc German Research Foundation (DFG). Grant Number: 440719683 Deutsche Forschungsgemeinschaft (DFG). Grant Numbers: 182849149, SFB 953 2024-08-13T10:45:51.2845226 2024-06-11T12:29:22.1112502 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Stefan Wolff 0000-0002-4755-1729 1 Roland Gillen 0000-0002-7913-0953 2 Janina Maultzsch 3 66644__31094__698810ae487741578a049162e210ef4e.pdf 66644.VoR.pdf 2024-08-13T10:44:18.4798818 Output 3594628 application/pdf Version of Record true © 2023 The Authors. This is an open access article under the terms of the Creative Commons Attribution-NonCommercialNoDerivs License. true eng http://creativecommons.org/licenses/by-nc-nd/4.0/
title Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
spellingShingle Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
Roland Gillen
title_short Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
title_full Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
title_fullStr Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
title_full_unstemmed Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
title_sort Electronic Properties and Interlayer Interactions in Antimony Oxide Homo‐ and Heterobilayers
author_id_str_mv 8fd99815709ad1e4ae52e27f63257604
author_id_fullname_str_mv 8fd99815709ad1e4ae52e27f63257604_***_Roland Gillen
author Roland Gillen
author2 Stefan Wolff
Roland Gillen
Janina Maultzsch
format Journal article
container_title physica status solidi (b)
container_volume 260
container_issue 12
publishDate 2023
institution Swansea University
issn 0370-1972
1521-3951
doi_str_mv 10.1002/pssb.202300376
publisher Wiley
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 - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
active_str 0
description Antimony shows promise as a 2D mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading to significant changes in electronic properties. These changes are influenced by the degree of oxidation. Utilizing density-functional theory calculations, stable configurations of bilayer antimony oxide and their corresponding electronic properties are studied. Additionally, different stacking arrangements and their effects on the physical properties of the materials are investigated. Furthermore, the analysis encompasses strain-free heterobilayers containing both pristine and oxidized antimonene layers, aiming to understand the interplay between these materials and their collective impact on the bilayer properties. In the results, insight is provided into how the properties of antimony-based bilayer structures can be modified by adjusting stoichiometry and stacking configurations.
published_date 2023-12-01T10:45:50Z
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score 11.02167

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