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Electronic properties of CaF2 bulk and interfaces

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

Journal of Applied Physics, Volume: 131, Issue: 21, Start page: 215302

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1063/5.0087914

Abstract

The electronic band structures of ultra-wide gap CaF2 are investigated with both the hybrid functional and the efficient generalized gradient approximation (GGA) + U scheme. The hybrid functional scheme is in excellent agreement with experiments, while introducing an on-site Coulomb interaction to F...

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Published in: Journal of Applied Physics
ISSN: 0021-8979 1089-7550
Published: AIP Publishing 2022
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URI: https://cronfa.swan.ac.uk/Record/cronfa60253
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spelling 2022-07-26T11:51:16.5004160 v2 60253 2022-06-16 Electronic properties of CaF2 bulk and interfaces 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2022-06-16 GENG The electronic band structures of ultra-wide gap CaF2 are investigated with both the hybrid functional and the efficient generalized gradient approximation (GGA) + U scheme. The hybrid functional scheme is in excellent agreement with experiments, while introducing an on-site Coulomb interaction to F-2p orbitals also accurately reproduces the experimental bandgap and greatly improves the previous theoretical results using advanced electronic structure schemes. We also apply the GGA + U method to study CaF2/Si and metal/CaF2 interfaces. The CaF2/Si insulating interfaces with a clear bandgap are built based on the electron counting rule. Our supercell calculations of the CaF2/Si interfaces show a type-II band alignment and the valence band offset follows a descending trend from (001) to (111) then to (110). The calculation convergence of GGA + U is further tested with the metallic contacts. The metal/CaF2 interfaces are observed to be weakly pinned and different orientations of CaF2 sharing a similar pinning factor S up to ∼0.9, owing to the highly ionic nature of CaF2. The GGA + U approach is proven to be a useful tool in studying such fluoride interfaces and contacts. Journal Article Journal of Applied Physics 131 21 215302 AIP Publishing 0021-8979 1089-7550 2 6 2022 2022-06-02 10.1063/5.0087914 Data availability: The data that support the findings of this study are available from the corresponding author upon reasonable request. COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University The authors acknowledge funding from EPSRC under Grant No. EP/P005152/1. We also thank support from Cambridge CSD3 Supercomputing under Project No. CS129 and Supercomputing Wales under Project No. SCW1070. 2022-07-26T11:51:16.5004160 2022-06-16T08:38:41.4527061 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Jiaqi Chen 1 Zhaofu Zhang 0000-0002-1406-1256 2 Yuzheng Guo 0000-0003-2656-0340 3 John Robertson 0000-0001-6558-528x 4 60253__24738__c52c2bdc3c664b308a74b0bc0b4d59de.pdf 60253.pdf 2022-07-26T11:48:32.8838774 Output 1901889 application/pdf Version of Record true © 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license true eng http://creativecommons.org/licenses/by/4.0/
title Electronic properties of CaF2 bulk and interfaces
spellingShingle Electronic properties of CaF2 bulk and interfaces
Yuzheng Guo
title_short Electronic properties of CaF2 bulk and interfaces
title_full Electronic properties of CaF2 bulk and interfaces
title_fullStr Electronic properties of CaF2 bulk and interfaces
title_full_unstemmed Electronic properties of CaF2 bulk and interfaces
title_sort Electronic properties of CaF2 bulk and 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 131
container_issue 21
container_start_page 215302
publishDate 2022
institution Swansea University
issn 0021-8979
1089-7550
doi_str_mv 10.1063/5.0087914
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 1
active_str 0
description The electronic band structures of ultra-wide gap CaF2 are investigated with both the hybrid functional and the efficient generalized gradient approximation (GGA) + U scheme. The hybrid functional scheme is in excellent agreement with experiments, while introducing an on-site Coulomb interaction to F-2p orbitals also accurately reproduces the experimental bandgap and greatly improves the previous theoretical results using advanced electronic structure schemes. We also apply the GGA + U method to study CaF2/Si and metal/CaF2 interfaces. The CaF2/Si insulating interfaces with a clear bandgap are built based on the electron counting rule. Our supercell calculations of the CaF2/Si interfaces show a type-II band alignment and the valence band offset follows a descending trend from (001) to (111) then to (110). The calculation convergence of GGA + U is further tested with the metallic contacts. The metal/CaF2 interfaces are observed to be weakly pinned and different orientations of CaF2 sharing a similar pinning factor S up to ∼0.9, owing to the highly ionic nature of CaF2. The GGA + U approach is proven to be a useful tool in studying such fluoride interfaces and contacts.
published_date 2022-06-02T04:18:13Z
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score 11.012678

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