Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets

Abstract

In this work we report results of step-by-step modeling of the oxidation of free-standing boron monolayers of different types. Results of the calculations demonstrate that the process of the oxidation is always exothermic and lead toward the formation of foam-like boron oxide films with incorporated non-oxidized small boron clusters. Some of these boron-oxide films demonstrate the presence of chemically stable magnetic centers. Evaluation of the physical properties of oxidized boprophene sheets (OBS) demonstrate it possible application in solar energy, as sensors and coating against leakage of hydrogen.

arXiv comment14 pages, 5 figures, accepted in Physica E journal

References in corpus (21)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Experimental Realization of Two-Dimensional Boron Sheets
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Evidence of silicene in honeycomb structures of silicon on Ag(111)
• Quasiparticle Self-Consistent GW Theory
• Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
• Proton transport through one atom thick crystals
• Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries
• Electronic, optical, and thermodynamic properties of borophene from first-principle calculations
• The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures
• Review of borophene and its potential applications
• Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
• The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
• Lattice Defects and the Mechanical Anisotropy of Borophene
• Enhanced superconductivity by strain and carrier-doping in borophene: A first principles prediction
• Electronic and mechanical properties of few-layer borophene
• Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
• Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory
• Defect-induced ferromagnetism in fullerenes
• The role of surface chemical reactivity in the stability of electronic nanodevices based on two-dimensional materials "beyond graphene" and topological insulators