Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field
Based on the first-principles method, we investigated the electronic properties of a BAs/arsenene (As) van der Waals (vdW) heterostructure and found that it has an intrinsic type-II band alignment with a direct band gap of 0.25 eV, which favors the separation of photogenerated electrons and holes. T...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9034138/ https://www.ncbi.nlm.nih.gov/pubmed/35478794 http://dx.doi.org/10.1039/d1ra03606h |
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author | Deng, X. Q. Sheng, R. Q. Jing, Q. |
author_facet | Deng, X. Q. Sheng, R. Q. Jing, Q. |
author_sort | Deng, X. Q. |
collection | PubMed |
description | Based on the first-principles method, we investigated the electronic properties of a BAs/arsenene (As) van der Waals (vdW) heterostructure and found that it has an intrinsic type-II band alignment with a direct band gap of 0.25 eV, which favors the separation of photogenerated electrons and holes. The band gap can be effectively modulated by applying vertical strain and external electric field, displaying a large alteration in the band gap via the strain and experiencing an indirect-to-direct band gap transition. Moreover, the band gap of the heterostructure varies almost linearly with external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and optical absorption reveal that the BAs/As heterostructure could present an excellent light-harvesting performance. The absorption strength can be tuned mainly by interlayer coupling, while external electric field shows clear regulating effects on the absorption strength and absorption edge. |
format | Online Article Text |
id | pubmed-9034138 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90341382022-04-26 Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field Deng, X. Q. Sheng, R. Q. Jing, Q. RSC Adv Chemistry Based on the first-principles method, we investigated the electronic properties of a BAs/arsenene (As) van der Waals (vdW) heterostructure and found that it has an intrinsic type-II band alignment with a direct band gap of 0.25 eV, which favors the separation of photogenerated electrons and holes. The band gap can be effectively modulated by applying vertical strain and external electric field, displaying a large alteration in the band gap via the strain and experiencing an indirect-to-direct band gap transition. Moreover, the band gap of the heterostructure varies almost linearly with external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and optical absorption reveal that the BAs/As heterostructure could present an excellent light-harvesting performance. The absorption strength can be tuned mainly by interlayer coupling, while external electric field shows clear regulating effects on the absorption strength and absorption edge. The Royal Society of Chemistry 2021-06-21 /pmc/articles/PMC9034138/ /pubmed/35478794 http://dx.doi.org/10.1039/d1ra03606h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Deng, X. Q. Sheng, R. Q. Jing, Q. Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title | Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title_full | Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title_fullStr | Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title_full_unstemmed | Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title_short | Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field |
title_sort | tunable electronic and optical properties of a bas/as heterostructure by vertical strain and external electric field |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9034138/ https://www.ncbi.nlm.nih.gov/pubmed/35478794 http://dx.doi.org/10.1039/d1ra03606h |
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