Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation

Kochaev, A. I.; Meftakhutdinov, R. M.; Sibatov, Renat T.; Katin, Konstantin P.; Maslov, Mikhail M.; Ефимов, В. М.

doi:10.1016/j.apsusc.2021.150150

Cited by 18 publications

(6 citation statements)

References 46 publications

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“…In this section, we review the hexagonal borophene and HB sheet [37]. As easily expected, a hydrogenation generally has a significant impact on the electronic structure [51,52]. The first question to be considered is how this hydrogenation affects the electronic structure in the hexagonal HB sheet.…”

Section: Hb Sheet With Hexagonal Boron Framementioning

confidence: 94%

Electronic Structures of Polymorphic Layers of Borophane

2022

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The search for free-standing 2D materials has been one of the most important subjects in the field of studies on 2D materials and their applications. Recently, a free-standing monolayer of hydrogenated boron (HB) sheet has been synthesized by hydrogenation of borophene. The HB sheet is also called borophane, and its application is actively studied in many aspects. Here, we review recent studies on the electronic structures of polymorphic sheets of borophane. A hydrogenated boron sheet with a hexagonal boron frame was shown to have a semimetallic electronic structure by experimental and theoretical analyses. A tight-binding model that reproduces the electronic structure was given and it allows easy estimation of the properties of the material. Hydrogenated boron sheets with more complicated nonsymmorphic boron frames were also analyzed. Using the symmetry restrictions from the nonsymmorphic symmetry and the filling factor of hydrogenated boron sheets, the existence of a Dirac nodal line was suggested. These studies provide basic insights for research on and device applications of hydrogenated boron sheets.

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Section: Hb Sheet With Hexagonal Boron Framementioning

confidence: 94%

Electronic Structures of Polymorphic Layers of Borophane

2022

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“…All of the calculations in this work were carried out within the framework of density functional theory using the QuantumATK program . To account for the interactions between the core and valence electrons, the linear combination of the atomic orbital (LCAO) method was employed . The exchange-correlation function was taken into account using the Heyd-Scuseria-Ernzerhof (HSE06) functional, which allowed for precise predictions of the material’s electronic, optical, and ferroelectric properties as well as their elastic and piezoelectric properties. − To reduce the potential for unwanted interactions between the monolayer’s periodic images, a vacuum spacing of 20 Å was inserted along the z -axis.…”

Section: Methodsmentioning

confidence: 99%

Photocatalytic and Piezocatalytic Properties of h-NbP and h-NbN Monolayers for Green Hydrogen Production: Insight from Density Functional Theory Calculations

2023

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Two-dimensional (2D) materials with intrinsic piezo- and ferro-electricity are highly prospective in designing novel catalysts for green hydrogen generation. This work systematically investigates the photocatalytic and piezocatalytic capabilities of buckled hexagonal (h-) NbP and NbN ferroelectric monolayers utilizing hybrid density functional theory (DFT) calculations. First, we delve into monolayers’ structural, electronic, ferroelectric, and optical properties. This reveals that NbP and NbN can drive the photocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively, in the visible region of the solar spectrum and can also be used in designing a z-scheme photocatalyst for efficient overall water splitting. Particularly, strong photon absorption of 4 × 105 cm–1 with 89% absorption efficiency makes these monolayers ideal candidates to explore. It further reveals that the presence of robust out-of-plane ferroelectricity induces an intrinsic electric field which helps in enhancing the separation of photoinduced charge carriers. We also explore the elastic and piezoelectric properties of these monolayers to understand their piezocatalytic behavior. The low Young’s modulus of 51.76 N m–1 for NbP and 104.65 N m–1 for NbN monolayers demonstrates the higher mechanical flexibility. A sizable vertical piezoelectricity d31 of 0.81 pm V–1 and 0.56 pm V–1 for NbP and NbN, respectively, is highest among the similar type buckled honeycomb group III–V monolayers. In addition, the in-plane piezoelectricity d11 of 36.02 pm V–1 and 17.61 pm V–1 for NbP and NbN monolayers, respectively, results in the generation of sufficient piezopotentials to demonstrate their piezocatalytic water splitting ability. These properties reveal the potentiality of NbP and NbN for designing efficient piezo- and photo-catalysts for green hydrogen generation.

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“…[29] When passivated by hydrogenation or fluorine, the band structure of sB/Gr was adjusted. [30] The DFT results also showed that transition metals doped borophene-graphene heterostructure can be used as robust polysulfide anchoring. [31] Hou et al demonstrated the potential application of a hydrogenated borophene/graphene (B/G) heterostructure for high-performance humidity sensor.…”

Section: Introductionmentioning

confidence: 94%

AA-stacked borophene-graphene bilayer as an anode material for alkali-metal ion batteries with a superhigh capacity

Liang¹,

Liu²,

Wang³

et al. 2022

Chinese Phys. B

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As the lightest two-dimensional material, monolayer borophene exhibits great potential as electrode materials, but it suffers from stability issues in the free-standing form. Here, the striped-borophene and graphene bilayer (sB/Gr) is found to be a high-performance anode material for rechargeable alkali-metal ion batteries. The first-principles results show that all the three alkali-metal atoms, Li, Na, and K, can be strongly adsorbed on sB/Gr with ultra-low diffusion barriers than that on pristine borophene/graphene, indicating good charge-discharge rates. Remarkably, high storage capacities are proposed for LIBs (1880 mA·h/g), NIBs (1648 mA·h/g), and KIBs (470 mA·h/g) with relatively small lattice change rate (<2.9%) in the process of alkali-metal atoms intercalations. Theses intriguing features of sB/Gr make it an excellent choice for batteries.

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Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation

Cited by 18 publications

References 46 publications

Electronic Structures of Polymorphic Layers of Borophane

Electronic Structures of Polymorphic Layers of Borophane

Photocatalytic and Piezocatalytic Properties of h-NbP and h-NbN Monolayers for Green Hydrogen Production: Insight from Density Functional Theory Calculations

AA-stacked borophene-graphene bilayer as an anode material for alkali-metal ion batteries with a superhigh capacity

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