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Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony

Yuanshuang Liu, Ting Wang, John Robertson, Jianbin Luo, Yuzheng Guo Orcid Logo, Dameng Liu

The Journal of Physical Chemistry C, Volume: 124, Issue: 13, Pages: 7441 - 7448

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1021/acs.jpcc.9b11364

Abstract

We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene...

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Published in: The Journal of Physical Chemistry C
ISSN: 1932-7447 1932-7455
Published: American Chemical Society (ACS) 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa54161
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spelling 2021-09-09T17:21:23.5153041 v2 54161 2020-05-07 Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2020-05-07 GENG We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene (monolayer antimony) are 1.93 and 1.52 eV, respectively. It is observed that the band gaps narrow in trilayer arsenic and bilayer antimony. The band alignment with HfO2 and other 2D materials is calculated to show that HfO2 is a good candidate as a gate oxide in field effect transistors. It is found that point defects such as a single vacancy or adatom will introduce several defect states in arsenene in the middle of the band gap. Meanwhile, the defect formation energy becomes negative when the Fermi level is close to the band edges. By comparison, the defect formation energy in antimonene is always positive so that the Fermi level pinning should be suppressed in contact with the reactive metal. Journal Article The Journal of Physical Chemistry C 124 13 7441 7448 American Chemical Society (ACS) 1932-7447 1932-7455 Antimony, Defects in solids, Defects, Arsenic, Electrical conductivity 2 4 2020 2020-04-02 10.1021/acs.jpcc.9b11364 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2021-09-09T17:21:23.5153041 2020-05-07T10:13:32.6357104 Professional Services ISS - Uncategorised Yuanshuang Liu 1 Ting Wang 2 John Robertson 3 Jianbin Luo 4 Yuzheng Guo 0000-0003-2656-0340 5 Dameng Liu 6 54161__17204__6dd501d8c6ff4734aa7e92a18238b074.pdf 54161.pdf 2020-05-07T11:00:47.6392246 Output 1938945 application/pdf Accepted Manuscript true 2021-03-17T00:00:00.0000000 true eng
title Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
spellingShingle Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
Yuzheng Guo
title_short Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
title_full Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
title_fullStr Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
title_full_unstemmed Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
title_sort Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Yuanshuang Liu
Ting Wang
John Robertson
Jianbin Luo
Yuzheng Guo
Dameng Liu
format Journal article
container_title The Journal of Physical Chemistry C
container_volume 124
container_issue 13
container_start_page 7441
publishDate 2020
institution Swansea University
issn 1932-7447
1932-7455
doi_str_mv 10.1021/acs.jpcc.9b11364
publisher American Chemical Society (ACS)
college_str Professional Services
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hierarchy_top_title Professional Services
hierarchy_parent_id professionalservices
hierarchy_parent_title Professional Services
department_str ISS - Uncategorised{{{_:::_}}}Professional Services{{{_:::_}}}ISS - Uncategorised
document_store_str 1
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description We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene (monolayer antimony) are 1.93 and 1.52 eV, respectively. It is observed that the band gaps narrow in trilayer arsenic and bilayer antimony. The band alignment with HfO2 and other 2D materials is calculated to show that HfO2 is a good candidate as a gate oxide in field effect transistors. It is found that point defects such as a single vacancy or adatom will introduce several defect states in arsenene in the middle of the band gap. Meanwhile, the defect formation energy becomes negative when the Fermi level is close to the band edges. By comparison, the defect formation energy in antimonene is always positive so that the Fermi level pinning should be suppressed in contact with the reactive metal.
published_date 2020-04-02T04:07:30Z
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score 11.012678

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