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In the present work the atomic, electronic and optical properties of two-dimensional graphene, borophene, and boron carbide heterojunction bilayer systems (Graphene–BC3, Graphene–Borophene and Graphene–B4C3) as well as their constituent monolayers are investigated on the basis of first-principles calculations using the HSE06 hybrid functional. Our calculations show that while borophene is metallic, both monolayer BC3 and B4C3 are indirect semiconductors, with band-gaps of 1.822 eV and 2.381 eV as obtained using HSE06. The Graphene–BC3 and Graphene–B4C3 bilayer heterojunction systems maintain the Dirac point-like character of graphene at the K-point with the opening of a very small gap (20–50 meV) and are essentially semi-metals, while Graphene–Borophene is metallic. All bilayer heterostructure systems possess absorbance in the visible region where the resonance frequency and resonance absorption peak intensity vary between structures. Remarkably, all heterojunctions support plasmons within the range 16.5–18.5 eV, while Graphene–B4C3 and Graphene–Borophene exhibit a π -type plasmon within the region 4–6 eV, with the latter possessing an additional plasmon at the lower energy of 1.5–3 eV. The dielectric tensor for Graphene–B4C3 exhibits complex off-diagonal elements due to the lower P3 space group symmetry indicating it has anisotropic dielectric properties and could exhibit optically active (chiral) effects. Our study shows that the two-dimensional heterostructures have desirable optical properties broadening the potential applications of the constituent monolayers. [ABSTRACT FROM AUTHOR]

This study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH2 as well as five singly doped composites with polyaniline coded as, B36‐Pol, B36‐H‐Pol, B36‐OH‐Pol, B36‐COOH‐Pol and B36‐NH2‐Pol. The study discovers the features of these molecules by applying different quantum methods, i. e., frontier molecular orbitals (FMOs), IR, Raman, UV, linear polarizability (α0), 1st order polarizability (β0), non‐covalent interactions (NCI) density of states (DOS), Iso‐surface analysis, dipole moment (μ), vertical ionization energy (EVI), Molecular electrostatic potential (MEP) analysis, electron density distribution map (EDDM) analysis and quantum reactivity parameters using DFT directing towards the efficient Non‐Linear Optical (NLO) study. Compared to pristine B36, the efficiency of electron transfer in the doped complexes was considerably enhanced by minimizing the bandgap (Eg) from 4.66 to 1.27 eV and elevation of absorption (λmax) from 589.80 to 1500.23 nm. The complex B36‐OH‐Pol illustrates a significant rise in 1st order polarizability (βo=61371.91 au) due to lower excitation energies as compared to pristine B36 surface (βo=1016.38 au). DFT methods computed that all the structures demonstrated better charge transport properties after doping with polyaniline. Therefore, they can be promising candidates for future NLO applications, particularly B36‐OH‐Pol. [ABSTRACT FROM AUTHOR]

As a neighbor of carbon in the periodic table, boron exhibits versatile structural and electronic configurations, with its allotropes predicted to possess intriguing structures and properties. Since the experimental realization of two‐dimensional (2D) boron sheets (borophene) on Ag(111) substrates in 2015, the experimental study of the realization and characteristics of borophene has drawn increasing interest. In this review, we summarize the synthesis and properties of borophene, which are mainly based on experimental results. First, the synthesis of borophene on different substrates, as well as borophane and bilayer borophene, featuring unique phases and properties, are discussed. Next, the chemistry of borophene, such as oxidation, hydrogenation, and its integration into heterostructures with other materials, is summarized. We also mention a few works focused on the physical properties of borophene, specifically its electronic properties. Lastly, the brief outlook addresses challenges toward practical applications of borophene and possible solutions. [ABSTRACT FROM AUTHOR]

The feasibility, structure and properties of coplanar heterostructures constructed from graphene and boron are systematically studied by using density functional theory. By calculating the system's energy, we identify the most stable two-dimensional heterojunction with various configurations and analyze its construction mode, electrical, and optical properties in detail. Our results reveal that the graphene-χ3 borophene heterojunction can be stabilized when the carbon six-membered ring and boron five-membered ring are in a head-to-head combination at the interface. Further analysis of the charge transfer and density of states indicates the presence of a stable covalent bond between graphene and borophene. Notably, this heterojunction exhibits a zero band gap and metallic properties, making it highly attractive for potential applications. Moreover, we find that the graphene-χ3 borophene heterojunction demonstrates excellent visible light absorption performance, further highlighting its potential for optoelectronic applications. The unique properties of this coplanar heterostructure suggest promising prospects for its utilization in devices such as sensors, photodetectors, and energy harvesting devices. [ABSTRACT FROM AUTHOR]

Abstract Borophene, a novel two-dimensional material unveiled in 1998, has garnered significant interest among researchers due to its distinct mechanical and electrical characteristics. Efforts to experimentally synthesize borophene continue to captivate researchers’ interest in recent years. Given the current lack of experimental studies on the interaction between water and the borophene surface, molecular dynamics simulation offers a valuable approach for predicting the substance’s reactivity with water. Additionally, such simulations can assess the hydrophilicity and hydrophobicity of borophene, providing valuable insights into its properties. In our current research, we utilized reactive molecular dynamics simulation to investigate the wetting behavior of borophene. Our findings reveal that the borophene surface exhibits hydrophobic characteristics, demonstrating anisotropic wettability. Specifically, the water contact angle was calculated to be 149.11° along the zigzag direction and 148.4° along the armchair direction. The contour map of the interaction energy between a water molecule and the borophene surface revealed a notable energy barrier in the zigzag direction. This barrier contributes to the asymmetric spreading of the water droplet on the surface. Density profiles and radial pair distribution function (RDF) diagrams of the water droplet on the borophene surface further corroborated the hydrophobic nature of borophene by indicating a significant distance between the water droplet and the surface. Moreover, analysis of the number of hydrogen bonds demonstrated that borophene efficiently utilizes nearly all its capacity to form hydrogen bonds. Additionally, we compared the wettability of borophene with that of other two-dimensional materials, such as various graphene allotropes and phosphorene, which have been subjects of recent investigation.

The experimentally synthesized graphene-type boron single layer (g-borophene) and its hydrogenated derivative (borophane in Cmmm symmetry) have been confirmed as normal metals, which are not appropriate for applications in the semiconductor field. Based on first-principles calculations, a new adsorption pattern (P6/mmm) with semiconducting feature has been proposed as a metastable phase for hydrogenated borophene. The results show that P6/mmm phase is both dynamically and mechanically stable. Its total energy is 4.829 eV atom−1, which is slightly higher than that of the ground state Cmmm configuration (4.858 eV atom−1). The HSE06-based band structures show that P6/mmm phase is a semiconductor with an indirect band gap of 1.86 eV and such a band gap can be effectively modulated by external strains. Our work shows that surface hydrogenation has the opportunity to induce a metal-insulator transition in two-dimensional borophene and provide a new two-dimensional semiconductor for potential applications in nano-electronic devices. [ABSTRACT FROM AUTHOR]

Borophene, a novel two-dimensional material unveiled in 1998, has garnered significant interest among researchers due to its distinct mechanical and electrical characteristics. Efforts to experimentally synthesize borophene continue to captivate researchers’ interest in recent years. Given the current lack of experimental studies on the interaction between water and the borophene surface, molecular dynamics simulation offers a valuable approach for predicting the substance’s reactivity with water. Additionally, such simulations can assess the hydrophilicity and hydrophobicity of borophene, providing valuable insights into its properties. In our current research, we utilized reactive molecular dynamics simulation to investigate the wetting behavior of borophene. Our findings reveal that the borophene surface exhibits hydrophobic characteristics, demonstrating anisotropic wettability. Specifically, the water contact angle was calculated to be 149.11° along the zigzag direction and 148.4° along the armchair direction. The contour map of the interaction energy between a water molecule and the borophene surface revealed a notable energy barrier in the zigzag direction. This barrier contributes to the asymmetric spreading of the water droplet on the surface. Density profiles and radial pair distribution function (RDF) diagrams of the water droplet on the borophene surface further corroborated the hydrophobic nature of borophene by indicating a significant distance between the water droplet and the surface. Moreover, analysis of the number of hydrogen bonds demonstrated that borophene efficiently utilizes nearly all its capacity to form hydrogen bonds. Additionally, we compared the wettability of borophene with that of other two-dimensional materials, such as various graphene allotropes and phosphorene, which have been subjects of recent investigation. [ABSTRACT FROM AUTHOR]

Biosensors are analytical tools that integrate a biological element with a physicochemical detector in order to quantify the existence or concentration of chemicals, biomolecules, or other biological elements for human health monitoring purposes. Electrochemical techniques for biological analyte detection include the use of electrochemical sensors to identify and quantify the existence and concentration of biological molecules. These techniques are often used because of their high sensitivity, specificity, quick reaction time, and the possibility of being made smaller in size, but still, the research problem in electrochemical‐based biosensing largely revolves around improving biosensors′ sensitivity, selectivity, stability, and response time. Borophene, an intriguing and novel substance within the domain of two‐dimensional (2D) materials, emerges as a highly promising protagonist in the continuous and dynamic history of nanoscience and nanotechnology. Borophene, characterized by its distinctive electronic, mechanical, and thermal properties, enthralls scientists due to its atomic structure consisting exclusively of boron atoms organized in a honeycomb lattice. In recent years, borophene hybrids and composites have emerged as potentially fruitful avenues for expanding their utility in numerous fields and improving their properties. In addition, borophene and its hybrid systems hold significant potential to overcome the limitations of current electrochemical‐based biosensors. By leveraging their unique properties—such as high surface area, chemical versatility, and mechanical strength—these materials can improve biosensors′ limitations. Moreover, the integration of borophene with other materials can further optimize performance, paving the way for advanced and practical biosensing solutions. This perspective presents a synopsis of recent developments in biosensing composites and hybrids based on borophene, including polymers and other nanomaterials. In addition, we emphasized the remarkable characteristics of borophene hybrids, which permit the detection of biological analytes such as proteins, nucleic acids, and small molecules in a sensitive and selective manner. Additionally, a summary of the computational investigations into analyte detection utilizing borophene‐based systems has been provided. In a nutshell, we discussed the challenges and future directions in the field, outlining opportunities for further innovation and optimization of borophene‐based biosensing platforms. [ABSTRACT FROM AUTHOR]

Neuromorphic computing, marked by its parallel computational abilities and low power usage, has become pivotal in advancing artificial intelligence. However, the advancement of neuromorphic computing has faced significant obstacles due to the performance limitations of traditional memory devices struggling with high power consumption and limited reliability. Two‐dimensional (2D) materials have been extensively investigated as high‐performance memristive materials, but they are often restricted by fixed memristive properties, which complicate circuit design and limit flexibility. Here, we report that multilayer borophene nanosheets represent a breakthrough material, displaying anisotropic variable memristive properties. The nanosheets, comprising semiconductor α’‐4H‐borophene sheets and metal β12‐borophene sheets, have been synthesized on aluminum foil surface through chemical vapor deposition method. The multilayer borophene nanosheets exhibit volatile memory behavior in the vertical direction and non‐volatile memory behavior in the planar direction. This innovative class of 2D nanosheets not only overcomes the limitations of conventional memory devices but also expands the potential applications of borophene‐based memories in information storage and in‐memory computing. [ABSTRACT FROM AUTHOR]

Borophene, as a 2D rising eulogizing star, is garnering increasing attention and recognition due to its venerated properties including anisotropic plasmonics, exemplary in-plane elasticity, superconductivity, massless Dirac fermions, high electron mobility, exceptional flexibility, exquisite tunability, and metallic properties across the majority of its structural models. These characteristics make borophene a promising material with diverse implementations like quantum electronics, high-speed low-dissipation devices, gas sensors, and energy storage. Following the landmark synthesis of borophene in 2015, a multitude of scientific endeavors have explored diverse synthesis approaches for producing borophene on a range of substrates. Within, this comprehensive review, we endeavor to present a succinct yet thorough examination of the myriad synthesis approaches employed for borophene fabrication on various substrates. In tandem, we meticulously delineate the merits and demerits inherent to each of these elucidated synthesis techniques. Furthermore, the review encompasses a summary of applications of borophene. Simultaneously, we proffer suggestions, address existing challenges, and discern novel prospects, thus extending an invitation for future exploration in this promising domain of scientific inquiry. [ABSTRACT FROM AUTHOR]

Borophene has undergone extensive exploration in recent years for potential applications in sensing, electronics, optoelectronics, and energy storage due to its promising properties. However, the existing synthesis methods, such as molecular beam epitaxy, chemical vapor deposition, and physical vapor deposition, are expensive and challenging to implement. Therefore, it is important to establish simple and scalable synthesis approaches for borophene nanosheets to realize their diverse applications. In this study, we utilized a mixed-solvent-based liquid phase exfoliation strategy using a solvent mixture containing 50% ethanol and 50% water for borophene nanosheet synthesis. Furthermore, we performed surface modifications of these nanosheets using arginine (Arg) molecules, leading to the formation of Arg-functionalized borophene quantum dots (B-Arg). These B-Arg quantum dots were used as a fluorescent probe for detecting folic acid (FA) in various media, including aqueous solutions, human blood serum (HBS), artificial urine (AU), and FA tablet solutions. The observed detection limits were approximately 14.91 nM, 14.22 nM, 14.32 nM, and 14.94 nM for aqueous media, HBS, AU, and FA tablets, respectively, for the linear concentration range of 0–6.66 μM. [ABSTRACT FROM AUTHOR]

Borophene has been theoretically shown as an active catalyst for hydrogen evolution reaction (HER). However, there are a few experimental studies assessing the HER activity of borophene. Herein, we study for the first time HER activity of electrochemically exfoliated borophene in acidic medium. Borophene sheets obtained by anodic exfoliation of crystalline boron particles in Na2SO4 have β-rhombohedral crystal structure with an oxidized surface. Borophene exhibits notably higher catalytic activity compared to bulk boron with an overpotential of 480 mV at 10 mA cm−2 and a Tafel slope of 163 mV dec−1. The superior activity of borophene is attributed to enhanced HER kinetics as well as increased electrochemical surface area. Our study provides encouraging results for the use of borophene in catalysis applications. [ABSTRACT FROM AUTHOR]

Strain engineering has been used as a versatile tool for regulating the thermal transport in various materials as a result of the phonon frequency shift. On the other hand, the phononic bandgap can be simultaneously tuned by the strain, which can play a critical role in wide phononic bandgap materials due to the high-order phonon anharmonicity. In this work, we investigate the complex role of uniaxial tensile strain on the lattice thermal conductivity of hydrogenated graphene-like borophene, by using molecular dynamics simulations with a machine learning potential. Our findings highlight a novel and intriguing phenomenon that the thermal conductivity in the armchair direction is non-monotonically dependent on the uniaxial armchair strain. Specifically, we uncover that the increase of phonon group velocity and the decrease of three-phonon scattering compete with the enhancement of four-phonon scattering under armchair strain, leading to the non-monotonic dependence. The enhanced four-phonon scattering originates from the unique bridged B–H bond that can sensitively control the phononic bandgap under armchair strain. This anomalous non-monotonic strain-dependence highlights the complex interplay between different mechanisms governing thermal transport in 2D materials with large phononic bandgaps. Our study offers valuable insights for designing innovative thermal management strategies based on strain. [ABSTRACT FROM AUTHOR]

Borophenes have sparked considerable interest owing to their fascinating physical characteristics and diverse polymorphism. However, borophene nanoribbons (BNRs) with widths less than 2 nm have not been achieved. Herein, we report the experimental realization of supernarrow BNRs. Combining scanning tunneling microscopy imaging with density functional theory modeling and ab initio molecular dynamics simulations, we demonstrate that, under the applied growth conditions, boron atoms can penetrate the outermost layer of Au(111) and form BNRs composed of a pair of zigzag (2,2) boron rows. The BNRs have a width self‐contained to ∼1 nm and dipoles at the edges to keep them separated. They are embedded in the outermost Au layer and shielded on top by the evacuated Au atoms, free of the need for post‐passivation. Scanning tunneling spectroscopy reveals distinct edge states, primarily attributed to the localized spin at the BNRs' zigzag edges. This work adds a new member to the boron material family and introduces a new physical feature to borophenes. [ABSTRACT FROM AUTHOR]

To improve the performance of the system, it is of great importance to develop efficient catalysts for ethanol (EtOH) electro-oxidation. Pd/B electrocatalyst was synthesized using a sonochemical method. Structural and electrochemical properties of the prepared nanomaterial were investigated using electrochemical and physical techniques such as Raman spectroscopy, electrochemical impedance spectroscopy (EIS), x-ray diffraction (XRD), zetersizer, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HR-TEM) and energy-dispersive x-ray spectroscopy (EDS) and cyclic voltammetry (CV). FTIR confirmed all the functional groups of carbon black, Pd/C, borophene, and Pd/B, and the crystallinity was investigated using XRD. EIS showed that Pd/B has a faster charge transfer and, through investigation using CV, Pd/B showed a more negative onset potential and higher current (−0.76 V vs. Ag|AgCl; 0.07 mA) than Pd/C (−0.65 V vs. Ag|AgCl; 0.05 mA), indicating a more catalytic behavior and tolerance of Pd/B. The active sites could be attributed to the addition of borophene. During the anodic sweeping direction of Pd/B electrocatalyst, it was observed that the ratio of backward peak current (Ibwd) to forward peak current (Ifwd), (Ibwd/Ifwd) of in a 2 M of NaOH + 2 M of EtOH is almost equal to (Ibwd/Ifwd) 1 which shows excellent tolerance of Pd/B to poisoning by ethanol intermediate species. The electron transfer rate (Ks) values for Pd/B at 0.1 M, 0.5 M, 1 M, 1.5 M, and 2 M were estimated to be 4.50 × 10−13 s−1, 1.08 × 10−12 s−1, 4.28 × 10−13 s−1, 5.25 × 10−14 s−1 and 9.35 × 10-14 s−1. At 2 M there is a faster electron transfer than at other concentrations which is also evidenced by the obtained diffusion values (D) of the system which were found to be 2.92 × 10−7 cm2 s−1, 4.72 × 10−8 cm2 s−1, 4.82 × 10−8 cm2 s−1, 1.22 × 10−7 cm2 s−1, and 9.12 × 10−8 cm2 s−1. The electrochemically active surface area (ECSA) is strongly related to intrinsic activity, Pd/B (1.85 cm2/mg × 10−5 cm2/mg) denotes the highest Pd-O stripping charge than Pd/C (1.13 cm2/mg × 10−5 cm2/mg). [ABSTRACT FROM AUTHOR]

Borophene, a new member of the two‐dimensional (2D) materials family, has attracted researchers since its first experimental synthesis. Borophene (2D boron nanosheet) differs significantly from other 2D materials due to its low energy requirement to form defects, anisotropy, electron‐deficient structure, multicentered bonding, etc. The uniqueness in properties of borophene compared to other 2D materials makes it suitable for applications in catalysis, sensing, energy storage, etc. The present review summarizes the development of borophene synthesis and emphasizes its applications in catalysis. Different synthesis approaches and their advantages and limitations are discussed briefly as substantial reviews are available on borophene synthesis. The applications of pristine borophene and their modified heterostructure in the field of catalysis were thoroughly reviewed, focusing on the electrocatalysis applications. Finally, the review discussed the future scope of borophene in designing new materials as well as opportunities to be utilized for other application fields. Since there is a lack of a good number of experimental reports on the applications of borophene and its derivatives, a huge opportunity is waiting for the researchers to explore the unknown world of borophene. In this regard, this review will help the researchers in an excellent manner. [ABSTRACT FROM AUTHOR]

Two-dimensional borophene nanosheets are sensitive to oxygen, which has hindered their development and use in scientific research and subsequent applications. Conventional methods of borophene synthesis are based on its epitaxial growth on single-crystal metal substrates by using molecular beam epitaxy (MBE). The electron deficiency of boron atoms in the borophene structure has made the use of metal substrates in the growth process inevitable. Hence, a method to stabilize the borophene sheets for further applications seems necessary. In this work, the oxidation arrangement of Al-activated chemical vapor deposition (CVD) of borophene sheets was investigated via scanning photoemission microscopy (SPEM). This method allows the investigation of oxidation ordering via its high spatial resolution and elemental sensitivity. The results indicate the persistence of the borophene χ3 (and some β12) phase after exposure to air. The formation of boron oxide is primarily limited to the Al aggregated islands and the edges while maintaining the borophene configuration intact. Our results show that the electronic exchange between the Al aggregates and the interface of boron atoms at the edges of the borophene sheet can prevent the oxidation process and preserve the borophene sheets for long periods. The lower oxidation tendency of the Al-saturated borophene was confirmed via density functional theory calculation, showing a lower oxygen binding energy on Al/borophene compared with that of the metal-free borophene. The oxidation-resistive borophene can be exploited in innovative high-efficiency catalytic, electronic, and sensing devices. [ABSTRACT FROM AUTHOR]

Borophene 2D nanosheets of boron and the evolving group III trans-graphene are a potential material for a plethora of applications; however, they have not been well explored due to the ambiguity in their electronic configuration and consequent polymorphism. Here, we introduced liquid-phase treatments utilizing surfactants exfoliating boron to 2D borophene. Poly-(ethelyene glycol) (PEG) polymeric chains with neutral characteristics simultaneously with surfactants of cationic and anionic characteristics, respectively, as cetyltrimethylammonium bromide (CTAB) and sodium dodecyl sulfate (SDS) were utilized to constructively engineer a β rhombohedral crystal structure in borophene layers. These engineered borophene layers, on further analyzing their electrochemical performance by hydrogen evolution reactions, showed a heightened efficacy for borophene sheets synthesized in the presence of PEG, characterized by a Tafel slope of 178 mV/dec in a 0.5 M H2SO4 solution. This enhanced performance was intricately linked to the elevated quality of the borophene sheets during PEG-assisted liquid-phase treatment and to the increased accessibility of active sites characterized by the β rhombohedral crystal lattices engineered by PEG polymeric chains. [ABSTRACT FROM AUTHOR]

We proposed the numerical studies and machine learning prediction for the multilayered Borophene-GST-silica-Ag-based refractive index sensor for the 1.3–1.5 µm wavelength range. The top layers of the proposed sensor incorporate Ag gratings. The proposed structure utilizes a mode based on surface plasmonic resonance, which has been created using a finite element model through computational analysis. Resonance is observed across a range of refractive index values from 1 to 2.5, which primarily aligns with the refractive indices of key biomolecules such as haemoglobin, saliva, urine, and cancerous cells. The proposed structure has also been investigated for the different physical parameters such as material height, grating space, the incident wave's wide incident angle, and the GST material's phase. We demonstrate the modulation of reflectance values in response to varying phases of the GST material (amorphous and crystalline), which can be controlled through external temperature changes. The distribution of the electric and magnetic fields of the structure is also provided in order to examine the field distribution across the grating and other layers of material. This sensor offers a wide angle of stability (0 to 80°) for the respective resonating points. An artificial neural network is employed to analyze the simulated data and make predictions regarding the behaviour of the structure. We have found the R2 = 0.97 for the proposed artificial neural network (ANN) model. The ANN model of this structure also presented the values of mean square error (MSE), mean absolute error (MAE), and root mean square error (RMSE) for different epoch values. Results shown in this research can help to sense the wide range of biomolecule samples whose refractive index ranges from 1 to 2.5. The wide wavelength range makes this device applicable for developing wideband infrared biosensors. [ABSTRACT FROM AUTHOR]

At least 16 bulk polymorphs of linked icosahedrons exist in boron that are not found in other materials, due to the low covalent radius and sp² hybridization capacity of boron atoms. One of them is borophene, an exciting new nanomaterial with a wide range of possible energy uses. The existence of borophene, a two-dimensional (2D) material, has been proven by both theoretical and experimental studies. Borophene's high magnetic conductivity, theoretical specific capacities, and ion transport properties make it a promising candidate in energy applications (EAs). In this study, firstly, the structure, chemical, and physical properties of borophene were mentioned. Then, in terms of synthesis approaches, both top-down and bottom-up techniques such as ultrahigh vacuum (UHV), chemical vapor deposition (CVD), exfoliation by sonochemistry (ExS), molecular beam epitaxy (MBE) and multi-step thermal decomposition (MTD) were discussed. Finally, its use as a catalyst in high-metal-ion batteries, hydrogen storage (HS), nanoelectronics applications hydrogen evolution reaction (HER) was mentioned. [ABSTRACT FROM AUTHOR]

Ammonia (NH 3), as a high energy density chemical and hydrogen energy storage medium, has garnered significant interest in the realms of energy storage and catalysis. In contrast to the traditional Haber-Bosch process, the electrocatalysis nitrogen reduction reaction (eNRR) can synthesize green ammonia under mild reaction conditions. Based on density functional theory (DFT), the potential of 2D borophene supported transition metals as bimetallic atomic catalysts (BACs) in eNRR was investigated. Progressive screening through energy-oriented screening mechanism, Sc 2 B 12 , Ti 2 B 12 , V 2 B 12 and Zr 2 B 12 were identified as potential eNRR catalysts. Their complete reaction pathways and Gibbs free energy (ΔG) were further explored, and corresponding overpotentials were obtained. The results showed that overpotentials of the potential determining steps (PDS) of these catalysts were 0.34, 0.40, 0.39 and 0.13 V, respectively, demonstrating excellent eNRR catalytic activity and good selectivity. Cu 2 B 12 shows remarkable hydrogen evolution reaction (HER) catalytic activity with an overpotential (η) of only 0.05 V. The study also revealed that the catalytic activity of TM 2 B 12 is derived from its excellent conductivity, and the charge transmission enhances the catalyst activity of eNRR. Consequently, this study provides significant theoretical guidance and support for the synthesis of novel eNRR catalysts, and promotes further advancement in the field of catalysis. [Display omitted] • TM 2 B 12 confirms good thermodynamic, electrochemical and kinetic stability after energy-oriented screening process. • Four superior eNRR catalysts with overpotential ranging from 0.13 to 0.40 V were discovered. • Cu 2 B 12 showed remarkable HER catalytic activity with an overpotential of only 0.05 V. • Catalytic activity of TM 2 B 12 originates from its excellent conductivity and charge transfer improves catalytic activity. [ABSTRACT FROM AUTHOR]

Herein, a borophene/zinc oxide (BZ) nanocomposite is synthesized through a straightforward one‐step solvothermal process, avoiding the need for any rigorous reducing agent. The BZ nanocomposites are introduced into semi‐interpenetrating polymer networks to form hydrogels via in situ UV triggered free radical gelation during three‐dimensional (3D) microextrusion printing. The hydrogels exhibit mechanical robustness, high compressibility, pH sensitivity, and microporosity. The diffusion behavior of the hydrogel shows a combination of swelling and molecular chain relaxation based on its water uptake kinetics. Hydrogels are tested in rigorous pH environments over multiple cycles to ensure structural integrity. The rheological assessment of the hydrogels proves their high elasticity. The uniaxial mechanical properties support its mechanical toughness and zero permanent set resulting elastomeric soft matrix. The cyclic compression test up to 100 cycles has negligible data deviations in calculating compression moduli (≈24 kPa). The hydrogels are non‐toxic and found to be effective bactericidal materials for both Gram‐positive and Gram‐negative bacteria. The hydrogel demonstrates pH‐responsive time‐dependent payload release behavior, suggesting its potential as a soft matrix drug carrier in biomedical research. To the best of the authors knowledge, this is the first report of BZ‐based soft biomaterial with antibacterial properties serving as an excellent controlled drug delivery device. [ABSTRACT FROM AUTHOR]

In this study, DFT calculation is performed to systematically investigate the effect of palladium nanoparticle decoration on the hydrogen storage capacity of β12-borophene. The optimized structures of Pd 4 @β12-borophene indicated that Pd 4 is strongly bonded to β12-borophene with a binding energy value of −3.64 eV, exhibiting good structural and thermodynamic stability. The binding energy of the H 2 molecule over β 12 - borophene enhanced by Pd 4 decoration ranges from −0.108 eV to −0.234 eV/H 2 and can chemically bond up to 5 hydrogen molecules which was in the acceptable range for reversible hydrogen storage. Slight H 2 spillover was observed on Pd 4 decorated β12-borophene. Electronic analysis showed that the metallicity of borophene slightly increases after Pd 4 decoration. The electronegativity of the Pd 4 atoms can stimulate the adsorbed H 2 polarization, further increasing the interactions among them. DOS analysis confirmed the charge transfer and interactions between H and Pd atoms which favors hydrogen adsorption of the system. • Stable positions of Pd 4 cluster over β12-borophene was established by DFT method. • Acceptable adsorption energy range −0.108 eV to −0.234 eV for reversible H 2 storage. • Pd 4 decoration enhance the metallicity of borophene. • Slight H 2 spillover observed on Pd 4 decorated β12-borophene. • The electronegativity of the Pd 4 atoms can stimulate the adsorbed H 2 polarization. [ABSTRACT FROM AUTHOR]

[Display omitted] • Stacked-layer structure of BCoPi enables facile adsorption of OER intermediates. • Electron deficient nature of borophene in BCoPi modulates oxidation states of Co. • Conductive borophene decreases charge transfer resistance increasing OER kinetics. • Borophene provides active sites in addition to Co. • BCoPi electrocatalyst exhibits excellent OER activity and outstanding stability. Developing efficient, low-cost, non-precious and stable electrocatalyst is necessary for sustainable electrocatalytic water splitting. Recently, borophene has emerged as a novel two-dimensional material with exciting properties. Although several researchers have theoretically predicted its applicability towards effective electrocatalytic water splitting, studies on its practical applications are still limited. In this regard, a mixed-valent cobalt phosphate/borophene nanohybrid (BCoPi) was synthesized using hydrothermal method, and its activity towards oxygen evolution reaction (OER) was systematically studied. The electron-deficient nature of borophene enables activation of catalytic sites and facilitates electron transport owing to its highly conductive nature. It can act as a proton acceptor along with phosphate groups, as well as provide multiple secondary active sites in addition to Co, breaking the scaling relation of OER. For BCoPi, achieving a current density of 50 mA cm−2, 100 mA cm−2 and 500 mA cm−2 requires an overpotential of 337 mV, 357 mV and 401 mV, respectively, in an alkaline medium, that are superior to pristine cobalt phosphate (CoPi). It also exhibits low Tafel slope of 61.81 mV dec−1, suggesting faster OER kinetics and excellent long-term stability. This study will extend the development and application of borophene-based heterostructures for highly active and stable electrocatalysts for various applications. [ABSTRACT FROM AUTHOR]

The electricity generated from renewable resource such as solar energy and wind energy is used to generate chemicals, fuels and hydrogen resources by electrocatalytic reduction of CO 2 with M 2 β 12 to achieve the goal of carbon neutrality. [Display omitted] • The BACs formed on β 12 -borophene supported homonuclear bimetallic showed good stability and conductivity. • The overpotential of Fe 2 β 12 and Ag 2 β 12 produce CO is only 0.05 V, and Fe 2 β 12 is beneficial for electrocatalytic production of syngas. • The overpotential of Cu 2 β 12 and Ag 2 β 12 for HCOOH production was as low as 0.001 and 0.07 V. • Catalytic performance of Rh 2 β 12 in electroreduction of CO 2 to CH 3 OH and CH 4 is also encouraging, with overpotential of 0.51 and 0.65 V. • Ag 2 β 12 generates CH 3 CH 2 OH through *CO-*CHO coupling path with the overpotential of 0.60 V. Bimetal atom catalysts (BACs) hold significant potential for various applications as a result of the synergistic interaction between adjacent metal atoms. This interaction leads to improved catalytic performance, while simultaneously maintaining high atomic efficiency and exceptional selectivity, similar to single atom catalysts (SACs). Bimetallic site catalysts (M 2 β 12) supported by β 12 -borophene were developed as catalysts for electrocatalytic carbon dioxide reduction reaction (CO 2 RR). The research on density functional theory (DFT) demonstrates that M 2 β 12 exhibits exceptional stability, conductivity, and catalytic activity. Investigating the most efficient reaction pathway for CO 2 RR by analyzing the Gibbs free energy (ΔG) during potential determining steps (PDS) and choosing a catalyst with outstanding catalytic performance for CO 2 RR. The overpotential required for Fe 2 β 12 and Ag 2 β 12 to generate CO is merely 0.05 V. This implies that the conversion of CO 2 to CO can be accomplished with minimal additional voltage. The overpotential values for Cu 2 β 12 and Ag 2 β 12 during the formation of HCOOH were merely 0.001 and 0.07 V, respectively. Furthermore, the Rh 2 β 12 catalyst exhibits a relatively low overpotential of 0.51 V for CH 3 OH and 0.65 V for CH 4. The Fe 2 β 12 produces C 2 H 4 through the *CO-*CO pathway, while Ag 2 β 12 generates CH 3 CH 2 OH via the *CO-*CHO coupling pathway, with remarkably low overpotentials of 0.84 and 0.60 V, respectively. The study provides valuable insights for the systematic design and screening of electrocatalysts for CO 2 RR that exhibit exceptional catalytic performance and selectivity. [ABSTRACT FROM AUTHOR]

In-situ integration of multiple materials with well-defined interfaces as heterostructures is of great interest due to their unique properties and potential for new device functionality. Because of its polymorphism and diverse bonding geometries, borophene is a promising candidate for two-dimensional heterostructures, but suitable synthesis conditions have limited its potential applications. Toward this end, we demonstrate the vertical borophene and graphene heterostructures which form by epitaxial growth of borophene onto multilayer graphene on Cu substrates via chemical vapor deposition, where hydrogen and NaBH4 are respectively used as the carrier gas and the boron source. The lattice structure of the as-synthesized borophene well coincides with the predicted α′-boron sheet. The borophene-based photodetector shows an excellent broadband photoresponse from the ultraviolet (255 nm) to the infrared (940 nm) wavelengths, with enhanced responsivity compared to pristine borophene or graphene photodetectors. This work informs emerging efforts to integrate borophene into nanoelectronic applications for both fundamental investigations and technological applications. [ABSTRACT FROM AUTHOR]

A two-dimensional crystalline allotrope of boron, Borophene, has attracted much interest lately because of its unique electrical characteristics and possible uses in electronic devices. This thorough analysis examines the opportunities and difficulties related to the bandgap creation in boron, which is essential for its incorporation into semiconductor technologies. An introduction to the structural features of Borophene is given at the outset of the text, emphasizing its fascinating hexagonal lattice and tunable electronic properties. The review thoroughly explores the range of techniques used in synthesizing Borophene, covering both theoretical and experimental methods. It assesses how growth conditions, post-synthesis treatments, and substrate interactions affect the establishment of the bandgap in Borophene. The study also looks at how strain engineering, flaws, and impurities affect the bandgap, highlighting the necessity of exact control over these elements to get desirable electrical properties. We go into great length about the difficulties in Borophene bandgap engineering, including stability, scalability, and repeatability problems. The study critically evaluates the current body of knowledge, pointing out knowledge gaps and suggesting possible directions for further research. In addition, the paper discusses how external elements like humidity and temperature affect the stability of Borophene electrical characteristics, which complicates practical application. To sum up, this thorough analysis offers insightful information about the development of the borophene bandgap formation and a road map for scientists and engineers hoping to utilize borophene to its maximum potential in the future generation of electronic devices. The difficulties in synthesis and the complex interaction of several factors influencing bandgap creation highlight the necessity of ongoing multidisciplinary work to realize the technological potential of borophene.

Borophene, a new two-dimensional (2D) material possesses metallic behaviour, Dirac nature, exceptional thermal as well as electrical conductivity and mechanical properties. These excellent properties of borophene nanosheet could be utilized in many research fields including sensor. Borophene shows excellent conductivity due to increased density of states around Fermi level and this is attributed to the $P_{z}$ orbital than $P_{x}$ and $P_{y}$ orbitals, and also due to the Dirac nature of borophene nanosheet. This favours the enhanced performance of borophene nanosheet as sensor. The present review focuses on the development of borophene nanosheet and its applications as various kinds of sensor such as NO2, humidity and pressure sensor using experimental observations, and as sensors for methanol, ethanol, metronidazole drug, ammonia, nucleobases, formaldehyde electric sensor, bromoacetone, CO, NH3, SO2, H2S and NO2 using theoretical predictions. Furthermore, this review gives insights on the use of Machine Learning (ML) and Artificial Intelligence (AI) such as artificial neural network to predict the performance of borophene as refractive index sensor. The challenges and future perspectives in the field of borophene nanosheet based sensor using ML and AI have also been discussed.

In the present work the atomic, electronic and optical properties of two-dimensional graphene, borophene, and boron carbide heterojunction bilayer systems (Graphene–BC3, Graphene–Borophene and Graphene–B4C3) as well as their constituent monolayers are investigated on the basis of first-principles calculations using the HSE06 hybrid functional. Our calculations show that while borophene is metallic, both monolayer BC3 and B4C3 are indirect semiconductors, with band-gaps of 1.822 eV and 2.381 eV as obtained using HSE06. The Graphene–BC3 and Graphene–B4C3 bilayer heterojunction systems maintain the Dirac point-like character of graphene at the K-point with the opening of a very small gap (20–50 meV) and are essentially semi-metals, while Graphene–Borophene is metallic. All bilayer heterostructure systems possess absorbance in the visible region where the resonance frequency and resonance absorption peak intensity vary between structures. Remarkably, all heterojunctions support plasmons within the range 16.5–18.5 eV, while Graphene–B4C3 and Graphene–Borophene exhibit a π-type plasmon within the region 4–6 eV, with the latter possessing an additional plasmon at the lower energy of 1.5–3 eV. The dielectric tensor for Graphene–B4C3 exhibits complex off-diagonal elements due to the lower P3 space group symmetry indicating it has anisotropic dielectric properties and could exhibit optically active (chiral) effects. Our study shows that the two-dimensional heterostructures have desirable optical properties broadening the potential applications of the constituent monolayers.

We elucidate the doping mechanism of suitable elements into borophene with first‐principles density functional theory calculation. During doping with nitrogen (N), the sp2 orbitals are responsible for arranging themselves to accommodate the electron of the N atom. Doping dramatically changes structure and electronic properties from corrugated and metallic borophene to flat and insulating h‐BN with 100 % N‐doping. We extend the mechanism of N‐doping in borophene to doping of non‐metallic and metallic ad‐atoms on borophene. Our findings will help to design boron‐based 2D materials. [ABSTRACT FROM AUTHOR]

The production of graphene and borophene, two distinct materials with remarkable properties, is investigated through the manipulation of charged ions in a plasma environment. Plasma, characterized by ionized atoms or molecules, offers a unique setting where diverse chemical reactions can take place. This research focuses on utilizing this environment to create longer-chain graphene and carbon nanotubes by manipulating charged carbon ions. When positively and negatively charged carbon ions coexist within the plasma, they have the potential to interact and form bonds. This interaction results in the growth of extended carbon structures, particularly graphene. By carefully controlling plasma conditions such as temperature, pressure, and composition, scientists can guide the formation of longer-chain graphene and carbon nanotubes from these charged carbon ions. Similarly, the production of borophene, a material composed of boron atoms, also takes place in a plasma state. By introducing positively and negatively charged boron ions into the plasma, these ions interact and potentially form bonds, leading to the growth of extended borophene structures. This innovative approach unlocks the potential for tailored materials with enhanced property [ABSTRACT FROM AUTHOR]

Green energy systems must be able to provide a significant proportion of the energy needed to meet the ever-increasing demand for energy. Fuel cells are a promising solution to bridge the gap in the green energy transition. This study aims to enhance the energy efficiency of fuel cells by utilizing 2D supported nanocatalysts in the anode compartment. Borophene was synthesized using the liquid phase exfoliation method to be used as a support structure due to its superior properties. To use borophene as a supporting material in methanol fuel cells, a borophene-palladium hybrid structure (Pd@Borophene) was prepared using the chemical reduction method. The scanning electron microscopy (SEM) images showed that the obtained particle had a partially formed layered structure. The electrocatalytic activity of the Pd@Borophene was investigated through anodic reactions in Direct Methanol Alcohol Fuel Cells (DMFC). Electrochemical analyses were conducted to compare the effect of borophene on Pd and Pd@borophene nanocatalysts on the anodic reaction. The anodic peak current value of methanol oxidation for Pd@borophene was found to be 24.3 mA/cm2, which is approximately four times higher than that of unsupported Pd nanoparticles. Additionally, the ratio of forward current (If) to reverse current (Ib), which serves as an indicator of catalyst poisoning, was determined to be 2.27. This study contributes significant findings to the literature by demonstrating that borophene, an advanced 2D material, can be synthesized using a low-cost liquid phase exfoliation method and can be utilized in fuel cell applications for energy generation.

Hydrogen is indeed an exceptional fuel due to its unique properties, including its large energy content by weight, clean burning, and high gross calorific value of 141.9 MJ/kg. It can reduce the serious problem of greenhouse gas exudations by substituting fossil fuels. Currently, there exist diverse methods for stockpiling hydrogen with their own merits and demerits. However, an effective approach is incessantly needed, and the wonder material borophene with extraordinary characteristics can provide it. This review informs the utilization of borophene in hydrogen storage through analysis of multiple computational studies on alkali or transition metal-decorated borophene employing density functional theory. It also encompasses the experimental synthesis of borophene and discusses US Department of Energy (DOE) standards and previously used adsorbent materials. Additionally, required improvements for effective hydrogen fuel-based transportation and safety precautions while stockpiling hydrogen are addressed.

Flat band systems are commonly associated with compact localized states (CLSs) that arise from the macroscopic degeneracy of eigenstates at the flat band energy. However, in the case of singular flat bands, conventional localized flat band states are incomplete, leading to the existence of noncontractible loop states (NLSs) with nontrivial real-space topology. In this study, we experimentally and analytically demonstrate the existence of NLSs in a 2D photonic borophene lattice without a CLS counterpart, owing to a band that is flat only along high-symmetry lines and dispersive along others. Our findings challenge the conventional notion that NLSs are necessarily linked to robust boundary modes due to a bulk-boundary correspondence. Protected by the band flatness that originates from band touching, NLSs play a significant role in investigating the fundamental physics of flat band systems.

Abstract We elucidate the doping mechanism of suitable elements into borophene with first‐principles density functional theory calculation. During doping with nitrogen (N), the sp2 orbitals are responsible for arranging themselves to accommodate the electron of the N atom. Doping dramatically changes structure and electronic properties from corrugated and metallic borophene to flat and insulating h‐BN with 100 % N‐doping. We extend the mechanism of N‐doping in borophene to doping of non‐metallic and metallic ad‐atoms on borophene. Our findings will help to design boron‐based 2D materials.

In this paper, we proposed a layered structure composed of two kinds of materials. The interface of this structure has zero-refractive-index (ZRI) frequencies in near-infrared regime at which the relative dielectric constant or permeability is zero. We analyze the dispersion relation of various materials, design a layered structure, and explore the possibility of realizing ZRI by using metal and two-dimensional materials. The results show that at the interface between borophene and chromium film (BP-Cr) there are ZRI points in a large range from visible to near-infrared. On this basis, the third-order nonlinear effects of two-layer structure based on BP-Cr are examined. The particularity of the ZRI-frequency point of the structure meets phase matching very well, which greatly enhances the intensity of the third-harmonic generation. It is also 10–100 times that of silicon under the same conditions, indicating that Bp-Cr combination will have a potential application prospect in nonlinear optical field. [ABSTRACT FROM AUTHOR]

This study has investigated the effect of 2-dimensional (2D) beta borophene as a cathode additive for all-solid-state lithium-sulfur batteries. The comparisons have been carried out regarding the impact on ionic conductivity based on borophene content. Although the studies of borophene's contributions in the literature on the anode component, this study focuses on the cathode contribution for the first time. While MoS2 has been selected as the cathode active material, carbon black has been selected as the electrical conductor, and Li7P3S11 solid electrolyte has been synthesized as an ionic conductor in all-solid-state lithium-sulfur cells. Borophene has been synthesized from boron powder by the exfoliation method. As a cathodeactive material, MoS2, containing sulfur, and its 2D material nature, eliminates many of the disadvantages that sulfur exhibits when used alone. To investigate the effect of borophene on ionic conductivity in all-solid-state lithium-sulfur cells, multicomponent composite cathodes were prepared in (MoS2 / Conductive Carbon / Li7P3S11 + Borophene) overall compositions. According to the results, the specific capacity of the cells is affected negatively, while the stability of the cell is affected positively when increased the borophene amount. [ABSTRACT FROM AUTHOR]

The adsorption of CO, CO2, and N2O on a newly found a-type reconstructed form of borophene was investigated via density functional theory calculations. It is revealed that the new α-type reconstructed borophene structure consists of several large holes, and has the same order of stability as the predicted α1-borophene in Wu et al. On the pristine reconstructed borophene case, CO and CO2 adsorb moderately and weakly, respectively. Interestingly, N2O spontaneously dissociated on the a-type reconstructed borophene. Upon the application of biaxial strain, especially at 10%, the adsorption of CO and CO2 on the reconstructed borophene becomes significantly enhanced, and this is attributed to changes in the density of states near the Fermi level of the reconstructed borophene. [ABSTRACT FROM AUTHOR]

Borophene is a monolayer of boron atoms that exhibits notable physical and chemical characteristics, making it the lightest two-dimensional material known to date. Simultaneously, the compositions of silver-copper oxide and lanthanum-copper oxide exhibited unique applications. The present study was motivated by the need to investigate the potential benefits of combining La 2 Cu–AgO 4 ternary nano composition with 2-D Borophene. The successful synthesis of La 2 Cu–AgO 4 nanoparticles and 2-D Borophene has been achieved through simple and cost-effective methods. The La 2 Cu–AgO 4 /Borophene composite, with varying weight percentages, has been subjected to various characterization techniques for analysis. The electrical properties of the prepared samples were analyzed. The present study indicates that Borophene has enhanced the dielectric properties of La 2 Cu–AgO 4 nanoparticles by a factor of approximately 2–5. An additional fascinating characteristic of the La 2 Cu–AgO 4 /Borophene nanocomposites that were prepared is the presence of a negative Schottky barrier, which exhibits a small value. The incorporation of 2-D Borophene resulted in a reduction of the resistivity of La 2 Cu–AgO 4 by 14–17% compared to its initial value. Moreover, in comparison to the pure La 2 Cu–AgO 4 ternary nanocomposite, the nanocomposite samples of 2-D La 2 Cu–AgO 4 demonstrated reduced activation energy, potential barrier height, and density. The results obtained from the study demonstrate that the material possesses a high dielectric constant value, low resistance, and is lightweight and cost-effective. These properties make it a promising candidate for use in telecommunications and solid-state semiconductor applications, as it can be easily applied. [ABSTRACT FROM AUTHOR]

Context: Two-dimensional borophene can be used in rechargeable batteries due to its high specific surface area. In this paper, the performance of borophene as an anode material for calcium ion batteries is predicted based on density functional theory calculations. The calculation results show that P doping enhances the calcium storage properties of borophene. The maximum adsorption number of calcium atoms in the P-doped system is 7, with a theoretical capacity of 964 mAh/g. DOS analysis showed that borophene exhibited metallic properties after adsorbing calcium atoms, which improved the electrical conductivity of the electrode material. Calculation of the diffusion energy barrier shows that strain has an effect on calcium diffusion in monolayer borophene, and compressive strain promotes calcium diffusion through borophene. The findings suggest that borophene may be a promising electrode material for calcium-ion batteries. Methods: In this paper, the intrinsic model and doping model of borophene are constructed by Material Studio 8.0, and the first-principles calculation is carried out by CASTEP module. [ABSTRACT FROM AUTHOR]