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Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces

Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo Orcid Logo, John Robertson

Journal of Applied Physics, Volume: 129, Issue: 17, Start page: 175304

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1063/5.0047447

Abstract

The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO, and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their density functional bandgap error by applying a U-type term to...

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Published in: Journal of Applied Physics
ISSN: 0021-8979 1089-7550
Published: AIP Publishing 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa56935
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first_indexed 2021-05-21T08:26:10Z
last_indexed 2021-06-22T03:21:23Z
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spelling 2021-06-21T14:20:29.4809987 v2 56935 2021-05-21 Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2021-05-21 GENG The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO, and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their density functional bandgap error by applying a U-type term to their metal-d and O-p states where necessary. The p-type SBHs are found to decrease linearly with increasing metal work function. The pinning factor S of the non-polar and polar interfaces is similar for each oxide. S is found to be 0.26, 0.56, 0.74, and 0.96 for CdO, ZnO, MgO, and SrO, respectively, with S increasing with increasing oxide ionicity. The calculated pinning factors are generally consistent with the metal-induced gap state model in terms of variation in ionicity and dielectric constant. A significant shift of SBHs from the non-polar to the polar interfaces of 0.4, 1, and 0.5 eV for ZnO, MgO, and SrO, respectively, is found, which can be explained by an interfacial dipole. Our results are also useful to describe Co,Fe|MgO interfaces in magnetic tunnel junctions. Journal Article Journal of Applied Physics 129 17 175304 AIP Publishing 0021-8979 1089-7550 7 5 2021 2021-05-07 10.1063/5.0047447 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2021-06-21T14:20:29.4809987 2021-05-21T09:22:55.2461913 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Jiaqi Chen 1 Zhaofu Zhang 2 Yuzheng Guo 0000-0003-2656-0340 3 John Robertson 4
title Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
spellingShingle Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
Yuzheng Guo
title_short Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
title_full Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
title_fullStr Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
title_full_unstemmed Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
title_sort Schottky barrier heights of defect-free metal/ZnO, CdO, MgO, and SrO interfaces
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Jiaqi Chen
Zhaofu Zhang
Yuzheng Guo
John Robertson
format Journal article
container_title Journal of Applied Physics
container_volume 129
container_issue 17
container_start_page 175304
publishDate 2021
institution Swansea University
issn 0021-8979
1089-7550
doi_str_mv 10.1063/5.0047447
publisher AIP Publishing
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 0
active_str 0
description The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO, and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their density functional bandgap error by applying a U-type term to their metal-d and O-p states where necessary. The p-type SBHs are found to decrease linearly with increasing metal work function. The pinning factor S of the non-polar and polar interfaces is similar for each oxide. S is found to be 0.26, 0.56, 0.74, and 0.96 for CdO, ZnO, MgO, and SrO, respectively, with S increasing with increasing oxide ionicity. The calculated pinning factors are generally consistent with the metal-induced gap state model in terms of variation in ionicity and dielectric constant. A significant shift of SBHs from the non-polar to the polar interfaces of 0.4, 1, and 0.5 eV for ZnO, MgO, and SrO, respectively, is found, which can be explained by an interfacial dipole. Our results are also useful to describe Co,Fe|MgO interfaces in magnetic tunnel junctions.
published_date 2021-05-07T04:12:16Z
_version_ 1763753839169634304
score 11.036706

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