Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study

Abstract

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd-even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (~ 7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.

References in corpus (15)

• Experimental Realization of Two-Dimensional Boron Sheets
• Hopping Transport through Defect-induced Localized States in Molybdenum Disulfide
• Ionic high-pressure form of elemental boron
• Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
• Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
• Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations
• Elasticity, Flexibility and Ideal Strength of Borophenes
• The Ideal Tensile Strength and Phonon Instability of Borophene
• Direct Evidence of Metallic Bands in a Monolayer Boron Sheet
• Tuning the Band Gap in Silicene by Oxidation
• Highly Itinerant Atomic Vacancies in Phosphorene
• High anisotropy of fully hydrogenated borophene
• The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
• Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
• Electronic and Magnetic Properties of Pristine and Hydrogenated Borophene Nanoribbons

Cited by in corpus (10)

• Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)2 in Reactive Magnesium Oxide-based Cements
• First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications
• Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability
• How does the electric current propagate through the fully-hydrogenated borophene?
• Point Defects in Two-Dimensional γ-Phosphorus Carbide
• Adsorption of Water on Fluorinated Graphene
• Theoretical insights on structural, electronic and thermoelectric properties of inorganic biphenylene: non-benzenoid Boron nitride
• Prediction and Characterization of Two-Dimensional Zn2VN3
• Electronic structure and Magneto-transport in MoS${}_2$/Phosphorene van der Waals heterostructure
• Gigantic work function in layered AgF2