Electronic, magnetic and optical properties of penta-BN2 nanoribbons: A first principles study
[Display omitted] The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called penta-BN2. Based on these structures, we investigate...
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| Published in: | Computational materials science Vol. 190; p. 110275 |
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01-04-2021
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| Abstract | [Display omitted]
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called penta-BN2. Based on these structures, we investigated the electronic, magnetic, and optical properties of penta-BN2 nanoribbons (p-BNNRs) considering four different kinds of edges, carefully closing the valence shells with H atoms to prevent dangling bonds. To achieve this goal, we used first-principles calculations in a density functional theory framework. Our findings showed that the p-BNNRs have a rich magneto-electronic behavior, varying from semiconductor to half-metal. We obtained that they are ferrimagnetic, having an intrinsic magnetism, which allow potential applications in spintronic or spinwaves. From an optical absorption point of view, they mainly absorb at ultraviolet region of the spectrum, especially at UV-B region, which could indicate a potential application as a UV filter. |
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| AbstractList | [Display omitted]
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called penta-BN2. Based on these structures, we investigated the electronic, magnetic, and optical properties of penta-BN2 nanoribbons (p-BNNRs) considering four different kinds of edges, carefully closing the valence shells with H atoms to prevent dangling bonds. To achieve this goal, we used first-principles calculations in a density functional theory framework. Our findings showed that the p-BNNRs have a rich magneto-electronic behavior, varying from semiconductor to half-metal. We obtained that they are ferrimagnetic, having an intrinsic magnetism, which allow potential applications in spintronic or spinwaves. From an optical absorption point of view, they mainly absorb at ultraviolet region of the spectrum, especially at UV-B region, which could indicate a potential application as a UV filter. |
| ArticleNumber | 110275 |
| Author | Azevedo, David L. Frazão, N.F. Dantas, M.A.L. Lima, Jonas R.F. |
| Author_xml | – sequence: 1 givenname: M.A.L. surname: Dantas fullname: Dantas, M.A.L. organization: Departamento de Física, Universidade Federal Rural de Pernambuco, 52171-900 Recife, PE, Brazil – sequence: 2 givenname: N.F. surname: Frazão fullname: Frazão, N.F. organization: Centro de Educação e Saúde, Universidade Federal de Campina Grande, 581750-000 Cuité, PB, Brazil – sequence: 3 givenname: David L. surname: Azevedo fullname: Azevedo, David L. organization: Faculdade UnB Planaltina, Universidade de Brasília, 73345-10 Brasília, DF, Brazil – sequence: 4 givenname: Jonas R.F. surname: Lima fullname: Lima, Jonas R.F. email: jonas.lima@ufrpe.br organization: Departamento de Física, Universidade Federal Rural de Pernambuco, 52171-900 Recife, PE, Brazil |
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The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the... |
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