Structural, mechanical, and electronic properties of single graphyne layers based on a 2D biphenylene network
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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866909356703875072 |
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| author | Rêgo, Mateus Silva Santos, Mário Rocha dos Júnior, Marcelo Lopes Pereira Girão, Eduardo Costa Meunier, Vincent Silva, Paloma Vieira |
| author_facet | Rêgo, Mateus Silva Santos, Mário Rocha dos Júnior, Marcelo Lopes Pereira Girão, Eduardo Costa Meunier, Vincent Silva, Paloma Vieira |
| contents | Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons, a more radical alternative is the development of 2D forms with structures that are in clear departure from the honeycomb lattice, such as graphynes, with the distinctive property of involving carbon atoms with both hybridizations sp and sp2. The density and details of how the acetylenic links are distributed allow for a variety of electronic signatures. Here we propose a graphyne system based on the recently synthesized biphenylene monolayer. We demonstrate that this system features highly localized states with a spin-polarized semiconducting configuration. We study its stability and show that the system's structural details directly influence its highly anisotropic electronic properties. Finally, we show that the symmetry of the frontier states can be further tuned by modulating the size of the acetylenic chains forming the system. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_15251 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structural, mechanical, and electronic properties of single graphyne layers based on a 2D biphenylene network Rêgo, Mateus Silva Santos, Mário Rocha dos Júnior, Marcelo Lopes Pereira Girão, Eduardo Costa Meunier, Vincent Silva, Paloma Vieira Mesoscale and Nanoscale Physics Materials Science Computational Physics Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons, a more radical alternative is the development of 2D forms with structures that are in clear departure from the honeycomb lattice, such as graphynes, with the distinctive property of involving carbon atoms with both hybridizations sp and sp2. The density and details of how the acetylenic links are distributed allow for a variety of electronic signatures. Here we propose a graphyne system based on the recently synthesized biphenylene monolayer. We demonstrate that this system features highly localized states with a spin-polarized semiconducting configuration. We study its stability and show that the system's structural details directly influence its highly anisotropic electronic properties. Finally, we show that the symmetry of the frontier states can be further tuned by modulating the size of the acetylenic chains forming the system. |
| title | Structural, mechanical, and electronic properties of single graphyne layers based on a 2D biphenylene network |
| topic | Mesoscale and Nanoscale Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2410.15251 |