Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study
Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron dens...
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| Format: | Article |
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Multidisciplinary Digital Publishing Institute
2020
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| Online Access: | https://hdl.handle.net/1721.1/125427 |
| _version_ | 1811083162040664064 |
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| author | Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Ramazani, Ali |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Ramazani, Ali |
| author_sort | Amiri, Mehran |
| collection | MIT |
| description | Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as B[subscript 2]N[subscript 4] , B[subscript 3]N[subscript 3] , and B[subscript 4]N[subscript 2]. Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer B[subscript 4]N[subscript 2] is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering. |
| first_indexed | 2024-09-23T12:25:52Z |
| format | Article |
| id | mit-1721.1/125427 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T12:25:52Z |
| publishDate | 2020 |
| publisher | Multidisciplinary Digital Publishing Institute |
| record_format | dspace |
| spelling | mit-1721.1/1254272022-10-01T09:10:56Z Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Ramazani, Ali Massachusetts Institute of Technology. Department of Mechanical Engineering Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as B[subscript 2]N[subscript 4] , B[subscript 3]N[subscript 3] , and B[subscript 4]N[subscript 2]. Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer B[subscript 4]N[subscript 2] is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering. 2020-05-22T19:31:55Z 2020-05-22T19:31:55Z 2020-02 2020-02 2020-03-02T13:03:39Z Article http://purl.org/eprint/type/JournalArticle 2079-4991 https://hdl.handle.net/1721.1/125427 Amiri, Mehran, et al. "Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study." Nanomaterials, 10 (February 2020): 440. © 2019 The Author(s). http://dx.doi.org/10.3390/nano10030440 Nanomaterials Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/ application/pdf Multidisciplinary Digital Publishing Institute Multidisciplinary Digital Publishing Institute |
| spellingShingle | Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Ramazani, Ali Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title_full | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title_fullStr | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title_full_unstemmed | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title_short | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
| title_sort | electro optical properties of monolayer and bilayer pentagonal bn first principles study |
| url | https://hdl.handle.net/1721.1/125427 |
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