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Vacancy and Doping States in Monolayer and bulk Black Phosphorus

Yuzheng Guo Orcid Logo, John Robertson

Scientific Reports, Volume: 5, Start page: 14165

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1038/srep14165

Abstract

The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/− transition level at 0.24 eV above t...

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Published in: Scientific Reports
ISSN: 2045-2322
Published: 2015
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URI: https://cronfa.swan.ac.uk/Record/cronfa32123
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first_indexed 2017-02-27T14:06:09Z
last_indexed 2019-04-02T09:49:05Z
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spelling 2019-03-31T07:22:28.9865416 v2 32123 2017-02-27 Vacancy and Doping States in Monolayer and bulk Black Phosphorus 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2017-02-27 GENG The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/− transition level at 0.24 eV above the valence band edge. The V− state forms an unusual 4-fold coordinated site. In few-layer and bulk black P, the defect becomes a positive U site. The divacancy is much more stable than the monovacancy, and it reconstructs to give no deep gap states. Substitutional dopants such as C, Si, O or S do not give rise to shallow donor or acceptor states but instead reconstruct to form non-doping sites analogous to DX or AX centers in GaAs. Impurities on black P adopt the 8-N rule of bonding, as in amorphous semiconductors, rather than simple substitutional geometries seen in tetrahedral semiconductors. Journal Article Scientific Reports 5 14165 2045-2322 18 9 2015 2015-09-18 10.1038/srep14165 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2019-03-31T07:22:28.9865416 2017-02-27T10:34:30.2835589 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Yuzheng Guo 0000-0003-2656-0340 1 John Robertson 2 0032123-27022017103512.pdf SciRep-2015-bP.pdf 2017-02-27T10:35:12.0470000 Output 1309179 application/pdf Corrected Version of Record true 2017-02-27T00:00:00.0000000 true eng
title Vacancy and Doping States in Monolayer and bulk Black Phosphorus
spellingShingle Vacancy and Doping States in Monolayer and bulk Black Phosphorus
Yuzheng Guo
title_short Vacancy and Doping States in Monolayer and bulk Black Phosphorus
title_full Vacancy and Doping States in Monolayer and bulk Black Phosphorus
title_fullStr Vacancy and Doping States in Monolayer and bulk Black Phosphorus
title_full_unstemmed Vacancy and Doping States in Monolayer and bulk Black Phosphorus
title_sort Vacancy and Doping States in Monolayer and bulk Black Phosphorus
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Yuzheng Guo
John Robertson
format Journal article
container_title Scientific Reports
container_volume 5
container_start_page 14165
publishDate 2015
institution Swansea University
issn 2045-2322
doi_str_mv 10.1038/srep14165
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
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description The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/− transition level at 0.24 eV above the valence band edge. The V− state forms an unusual 4-fold coordinated site. In few-layer and bulk black P, the defect becomes a positive U site. The divacancy is much more stable than the monovacancy, and it reconstructs to give no deep gap states. Substitutional dopants such as C, Si, O or S do not give rise to shallow donor or acceptor states but instead reconstruct to form non-doping sites analogous to DX or AX centers in GaAs. Impurities on black P adopt the 8-N rule of bonding, as in amorphous semiconductors, rather than simple substitutional geometries seen in tetrahedral semiconductors.
published_date 2015-09-18T03:39:19Z
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score 11.012678

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