Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties
Abstract We present a novel two-dimensional (2D) boron nitride allotrope, Irida- $$\hbox {B}_{{12}}$$ B 12 $$\hbox {N}_{{12}}$$ N 12 (Ir-BN), analogous to the all-carbon Irida-Graphene (Ir-G). The predicted structure of Ir-BN consists of alternating boron and nitrogen atoms, forming three distinct l...
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Nature Portfolio
2024-11-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-024-79823-z |
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| author | Marcelo L. Pereira Djardiel da S. Gomes Kleuton A. L. Lima Georges D. A. Nze Fábio L. L. Mendonça Luiz A. Ribeiro |
| author_facet | Marcelo L. Pereira Djardiel da S. Gomes Kleuton A. L. Lima Georges D. A. Nze Fábio L. L. Mendonça Luiz A. Ribeiro |
| author_sort | Marcelo L. Pereira |
| collection | DOAJ |
| description | Abstract We present a novel two-dimensional (2D) boron nitride allotrope, Irida- $$\hbox {B}_{{12}}$$ B 12 $$\hbox {N}_{{12}}$$ N 12 (Ir-BN), analogous to the all-carbon Irida-Graphene (Ir-G). The predicted structure of Ir-BN consists of alternating boron and nitrogen atoms, forming three distinct lattices with 3-, 6-, and 8-membered ring patterns. First-principles calculations based on density functional theory (DFT) formalism and ab initio molecular dynamics (AIMD) simulations were performed to investigate its structural, mechanical, electronic, and optical properties. The Ir-BN lattices exhibit good dynamical and thermal stability, supporting their viability as new 2D materials. Substantial anisotropy is observed in the mechanical properties, with in-plane stiffness ranging from 16 to 142 N/m, depending on the direction, and bulk moduli between 78 and 95 N/m. The electronic structure analysis reveals that Ir-BN is a wide-bandgap semiconductor, with band gaps ranging from 2.4 to 3.2 eV. The material shows optical activity particularly in the visible and ultraviolet regions. |
| format | Article |
| id | doaj-art-9cc2c7a90cf54e1aa52627374a82a825 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
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| spelling | doaj-art-9cc2c7a90cf54e1aa52627374a82a8252025-08-20T02:33:31ZengNature PortfolioScientific Reports2045-23222024-11-0114111110.1038/s41598-024-79823-zTwo-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting propertiesMarcelo L. Pereira0Djardiel da S. Gomes1Kleuton A. L. Lima2Georges D. A. Nze3Fábio L. L. Mendonça4Luiz A. Ribeiro5University of Brasília, College of Technology, Department of Electrical EngineeringUniversity of Brasília, Faculty UnB Planaltina, Materials Science Postgraduate ProgramUniversity of Brasília, Institute of PhysicsUniversity of Brasília, College of Technology, Department of Electrical EngineeringUniversity of Brasília, College of Technology, Department of Electrical EngineeringUniversity of Brasília, Institute of PhysicsAbstract We present a novel two-dimensional (2D) boron nitride allotrope, Irida- $$\hbox {B}_{{12}}$$ B 12 $$\hbox {N}_{{12}}$$ N 12 (Ir-BN), analogous to the all-carbon Irida-Graphene (Ir-G). The predicted structure of Ir-BN consists of alternating boron and nitrogen atoms, forming three distinct lattices with 3-, 6-, and 8-membered ring patterns. First-principles calculations based on density functional theory (DFT) formalism and ab initio molecular dynamics (AIMD) simulations were performed to investigate its structural, mechanical, electronic, and optical properties. The Ir-BN lattices exhibit good dynamical and thermal stability, supporting their viability as new 2D materials. Substantial anisotropy is observed in the mechanical properties, with in-plane stiffness ranging from 16 to 142 N/m, depending on the direction, and bulk moduli between 78 and 95 N/m. The electronic structure analysis reveals that Ir-BN is a wide-bandgap semiconductor, with band gaps ranging from 2.4 to 3.2 eV. The material shows optical activity particularly in the visible and ultraviolet regions.https://doi.org/10.1038/s41598-024-79823-zTwo-dimensional SystemsBoron-Nitride MaterialsPhysical PropertiesDensity Functional Theory |
| spellingShingle | Marcelo L. Pereira Djardiel da S. Gomes Kleuton A. L. Lima Georges D. A. Nze Fábio L. L. Mendonça Luiz A. Ribeiro Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties Scientific Reports Two-dimensional Systems Boron-Nitride Materials Physical Properties Density Functional Theory |
| title | Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties |
| title_full | Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties |
| title_fullStr | Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties |
| title_full_unstemmed | Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties |
| title_short | Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties |
| title_sort | two dimensional boron nitride allotrope irida b12n12 with 3 6 8 membered rings and wide bandgap semiconducting properties |
| topic | Two-dimensional Systems Boron-Nitride Materials Physical Properties Density Functional Theory |
| url | https://doi.org/10.1038/s41598-024-79823-z |
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