Electronic, magnetic and optical properties of penta-BN2 nanoribbons: A first principles study

• Published in: Computational materials science Vol. 190; p. 110275
• Main Authors: Dantas, M.A.L., Frazão, N.F., Azevedo, David L., Lima, Jonas R.F.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-04-2021
• Subjects: DFT; Magnetic properties; penta-BN nanoribbons; penta-BN nanoribbons; DFT; Magnetic properties
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2020.110275

[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.