Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes
Heterostructures may exhibit completely new physical properties that may be otherwise absent in their individual component materials. However, how to precisely grow or assemble desired complex heterostructures is still a significant challenge. In this work, the collision dynamics of a carbon nanotub...
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MDPI AG
2023-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/11/4334 |
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| author | Chao Zhang Jiangwei Xu Huaizhi Song Kai Ren Zhi Gen Yu Yong-Wei Zhang |
| author_facet | Chao Zhang Jiangwei Xu Huaizhi Song Kai Ren Zhi Gen Yu Yong-Wei Zhang |
| author_sort | Chao Zhang |
| collection | DOAJ |
| description | Heterostructures may exhibit completely new physical properties that may be otherwise absent in their individual component materials. However, how to precisely grow or assemble desired complex heterostructures is still a significant challenge. In this work, the collision dynamics of a carbon nanotube and a boron nitride nanotube under different collision modes were investigated using the self-consistent-charge density-functional tight-binding molecular dynamics method. The energetic stability and electronic structures of the heterostructure after collision were calculated using the first-principles calculations. Five main collision outcomes are observed, that is, two nanotubes can (1) bounce back, (2) connect, (3) fuse into a defect-free BCN heteronanotube with a larger diameter, (4) form a heteronanoribbon of graphene and hexagonal boron nitride and (5) create serious damage after collision. It was found that both the BCN single-wall nanotube and the heteronanoribbon created by collision are the direct band-gap semiconductors with the band gaps of 0.808 eV and 0.544 eV, respectively. These results indicate that collision fusion is a viable method to create various complex heterostructures with new physical properties. |
| first_indexed | 2024-03-11T03:01:46Z |
| format | Article |
| id | doaj.art-87a53e9c867247eb8cde81081a18df9d |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T03:01:46Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-87a53e9c867247eb8cde81081a18df9d2023-11-18T08:15:12ZengMDPI AGMolecules1420-30492023-05-012811433410.3390/molecules28114334Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride NanotubesChao Zhang0Jiangwei Xu1Huaizhi Song2Kai Ren3Zhi Gen Yu4Yong-Wei Zhang5School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, ChinaSchool of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, ChinaSchool of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, ChinaSchool of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210042, ChinaInstitute of High Performance Computing (IHPC), Agency for Science, Technology and Research (A*STAR), 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, SingaporeInstitute of High Performance Computing (IHPC), Agency for Science, Technology and Research (A*STAR), 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, SingaporeHeterostructures may exhibit completely new physical properties that may be otherwise absent in their individual component materials. However, how to precisely grow or assemble desired complex heterostructures is still a significant challenge. In this work, the collision dynamics of a carbon nanotube and a boron nitride nanotube under different collision modes were investigated using the self-consistent-charge density-functional tight-binding molecular dynamics method. The energetic stability and electronic structures of the heterostructure after collision were calculated using the first-principles calculations. Five main collision outcomes are observed, that is, two nanotubes can (1) bounce back, (2) connect, (3) fuse into a defect-free BCN heteronanotube with a larger diameter, (4) form a heteronanoribbon of graphene and hexagonal boron nitride and (5) create serious damage after collision. It was found that both the BCN single-wall nanotube and the heteronanoribbon created by collision are the direct band-gap semiconductors with the band gaps of 0.808 eV and 0.544 eV, respectively. These results indicate that collision fusion is a viable method to create various complex heterostructures with new physical properties.https://www.mdpi.com/1420-3049/28/11/4334heteronanotubeheteronanoribboncollision dynamicselectronic propertiesDFTB |
| spellingShingle | Chao Zhang Jiangwei Xu Huaizhi Song Kai Ren Zhi Gen Yu Yong-Wei Zhang Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes Molecules heteronanotube heteronanoribbon collision dynamics electronic properties DFTB |
| title | Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes |
| title_full | Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes |
| title_fullStr | Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes |
| title_full_unstemmed | Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes |
| title_short | Achieving Boron–Carbon–Nitrogen Heterostructures by Collision Fusion of Carbon Nanotubes and Boron Nitride Nanotubes |
| title_sort | achieving boron carbon nitrogen heterostructures by collision fusion of carbon nanotubes and boron nitride nanotubes |
| topic | heteronanotube heteronanoribbon collision dynamics electronic properties DFTB |
| url | https://www.mdpi.com/1420-3049/28/11/4334 |
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