Electronic, magnetic and optical properties of penta-BN$_2$ nanoribbons: a first principles study

TL;DR

This study uses first-principles calculations to explore the electronic, magnetic, and optical properties of penta-BN$_2$ nanoribbons, revealing their potential for spintronic and UV filtering applications.

Contribution

It provides the first detailed analysis of penta-BN$_2$ nanoribbons' properties, highlighting their diverse magnetic and optical behaviors based on edge configurations.

Findings

Penta-BN$_2$ nanoribbons exhibit semiconductor to half-metal behavior.

They are intrinsically ferrimagnetic, suitable for spintronic applications.

They mainly absorb ultraviolet light, especially UV-B, indicating UV filter potential.

Abstract

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-BN$_2$. Based on these structures, we investigated the electronic, magnetic, and optical properties of penta-BN$_2$ 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.