Novel electronic and magnetic properties of BN sheet decorated with hydrogen and fluorine

Abstract

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both share the same honeycomb structure. (1) Unlike graphene which undergoes a metal to insulator transition when fully hydrogenated, the band gap of the BN sheet significantly narrows when fully saturated with hydrogen. Furthermore, the band gap of the BN sheet can be tuned from 4.7 eV to 0.6 eV and the system can be a direct or an indirect semiconductor or even a half-metal depending upon surface coverage. (2) Unlike graphene, BN sheet has hetero-atomic composition, when co-decorated with H and F, it can lead to anisotropic structures with rich electronic and magnetic properties. (3) Unlike graphene, BN sheets can be made ferromagnetic, antiferromagnetic, or magnetically degenerate depending upon how the surface is functionalized. (4) The stability of magnetic coupling of functionalized BN sheet can be further modulated by applying external strain. Our study highlights the potential of functionalized BN sheets for novel applications.

18 pages, 6 figures, and 1 table

References in corpus (4)

• Electric Field Effect in Atomically Thin Carbon Films
• Graphene: Status and Prospects
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon

Cited by in corpus (12)

• Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity
• Band gap engineering by functionalization of BN sheet
• High anisotropy of fully hydrogenated borophene
• New crystal structure prediction of fully hydrogenated borophene by first principles calculations
• Strain induced band gap deformation of H/F passivated graphene and h-BN sheet
• Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach
• Platinum-absorbed Defective 2D Monolayer Boron Nitride: A Promising Electrocatalyst for O2 Reduction Reaction
• Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated $h$-BN Nanosheets
• Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion
• Tuning Hydrogen Adsorption and Electronic Properties from Graphene to Fluorographone
• Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization
• Role of substrate induced electron-phonon interactions in biased graphitic bilayers