Transition Metal Borides Research Articles

Metalized Borylene in Boron-Gold Carbonyl Complexes: Infrared Spectra and Theoretical Calculations.

Borylenes (:B-R), built on a single B-R bond between boron and another nonmetallic atom or group,are a heated subject of special interest due to their intriguing transition-metal-mimicking reactivity, but the relative lack of understanding for the electronic structure and chemical bonding of transition metal borides leads to lingering neglect of metalized borylenes (:B-M) based on covalent B-M bonding. Here we use infrared photodissociation spectroscopy in combination with density functional calculations to study the geometric structure and chemical bonding of boron-gold carbonyl complex cations. The structure and bonding analyses demonstrated that the BAu(CO)3+ and BAu2(CO)4+ complexes can be described as bis-carbonyl-trapped borylene adducts. While the metal-rich BAu3(CO)4+ complex represents an unusual multicenter-bond-stabilized borylene cation with excellent σ-acidity and π-backbonding capability for CO activation, featuring Cs symmetry with a quasi-T-shaped BAu3+ core. It is manifested that BAu3+ presents greater amphoteric reactivity and improved stability compared to BAu1,2+ due to the presence of the three-center-two-electron Au-B-Au bond. This study discloses a conceptually new platform for accessing reactive metalized borylenes by exploiting the boron-mediated multicenter-bond stabilization strategy and using more bench-stable and ubiquitous metal carbonyl fragments as starting materials, thus providing a broader opportunity for the design of novel chemical structures and catalysts.

Self‐supported thin‐film electrode consisting of transition metal borides for highly efficient hydrogen evolution

AbstractTransition metal borides (TMBs) are a new class of promising electrocatalysts for hydrogen generation by water splitting. However, the synthesis of robust all‐in‐one electrodes is challenging for practical applications. Herein, a facile solid‐state boronization strategy is reported to synthesize a series of self‐supported TMBs thin films (TMB‐TFs) with large area and high catalytic activity. Among them, MoB thin film (MoB‐TF) exhibits the highest activity toward electrocatalytic hydrogen evolution reaction (HER), displaying a low overpotential (η10 = 191 and 219 mV at 10 mA cm−2) and a small Tafel slope (60.25 and 61.91 mV dec−1) in 0.5 M H2SO4 and 1.0 M KOH, respectively. Moreover, it outperforms the commercial Pt/C at the high current density region, demonstrating potential applications in industrially electrochemical water splitting. Theoretical study reveals that both surfaces terminated by TM and B atoms can serve as the active sites and the H* binding strength of TMBs is correlated with the p band center of B atoms. This work provides a new pathway for the potential application of TMBs in large‐scale hydrogen production.

The Electron‐Rich Interface Regulated MBene by S‐Bridge Guided to Enhance Nitrogen Fixation under Environmental Conditions

AbstractThe underutilization of active sites limits the performance enhancement of 2D transition metal boride (MBene) in electrocatalytic nitrogen reduction reaction (NRR). Herein, a highly efficient NRR electrocatalyst with S atoms bridging Fe and Mo atoms on the surface of MBene is successfully constructed by using an active site electron optimization strategy, which increases the charge density around the Mo active site and enhances the activation ability of the catalyst to N2 molecules. It is noteworthy that FeS2‐MBene demonstrates a low intrinsic potential for NRR (−0.2 V vs RHE). It is more favorable for the adsorption of nitrogen atoms in comparison to hydrogen atoms, thereby it can effectively inhibit the hydrogen evolution reaction (HER). Under a potential of −0.2 V versus RHE, the ammonia yield rate is 37.13 ± 1.31 µg h−1 mg−1, and the FE is 55.97 ± 2.63%. Density functional theory (DFT) calculations demonstrate that Mo on the surface of MBene serves as a site for the adsorption of N2. The formation of the heterostructure enhances electron transfer, resulting in the Mo active site becoming an electron‐rich state in favor of subsequent hydrogenation steps. This work offers significant insights into the design and utilization of 2D MBene‐based catalysts in NRR.

Constructing a Functional Fast‐Ion Conductor Interface for Vertically Aligned Titanium Boride Nanosheets to Achieve Superior Sodium‐Ion Storage Performances

AbstractDesigning excellent anode materials to enhance the sluggish interfacial kinetics of Na+ is a key challenge in improving the electrochemical performance of sodium‐ion batteries (SIBs). Herein, an ultra‐thin fast‐ionic conductor NaB5C coating TiB2 nanoflowers with vertically aligned nanosheet arrays to form yolk–shell TiB2@NaB5C (TBNBC) nanospheres as an anode material for SIBs. The unique structure creates direct and short ion/electron transfer pathways and reserves enough space to prevent the uneven electrochemical reactions from TiB2 nanosheets aggregation and stacking, thus ensuring the long‐term cycling stability of SIBs. Additionally, the NaB5C coating with fast‐ionic conductor functional interphase provides rapid Na+ transport channels and effectively reduces the Na+ de‐solvation barrier, accelerating Na+ reaction kinetics. Furthermore, a homogeneous and robust solid electrolyte interphase (SEI) film including inorganic boron species and fluorine‐rich inner layer is constructed on the TBNBC electrode to delocalize stress and induce a uniform Na+ flux, further promoting fast Na+ interphase reaction kinetics. Consequently, the optimized composites achieve ultrastable cycling performances of 173 mAh g−1 over 5000 cycles at 10 A g−1. More importantly, they also exhibit an outstanding capacity of 182.2 mAh g−1 at −20 °C. This work offers opportunities for the energy storage use of transition metal borides under extreme conditions.

Theoretical Advances in MBenes for Hydrogen Evolution Electrocatalysis

Two-dimensional transition metal borides (MBenes) have emerged as promising electrocatalysts for hydrogen evolution reactions (HERs), attracting significant research interest due to theoretical computations that enhance the understanding and optimization of their performance. This review begins with a comprehensive summary of HER mechanisms, followed by an in-depth examination of the geometric and electronic properties of MBenes. Subsequently, this review explores MBene-based electrocatalysts for HERs, employing free-energy diagrams and an electronic structure analysis to assess both the intrinsic catalytic activity of MBenes and the theoretical performance of single-atom modified MBenes. Finally, the prospects and challenges associated with MBenes are discussed, providing valuable insights to guide future research in this area. Overall, this topic holds significant relevance for researchers in the HER field, and this review aims to deliver theoretical insights for the optimal design of advanced MBene electrocatalysts.

A Newly Predicted Magnetic TMB6 Monolayer for Efficient Nitrogen Fixation.

Developing electrocatalysts for the N2 reduction reaction (NRR) with high activity, high selectivity, and low cost is urgently required to enhance the NH3 yield rate. Based on first-principles calculations, we predict a series of new transition metal boride TMB6 (TM = Ti, V, Cr, Mn, Fe, and Co) monolayers and investigate their magnetoelectronic and electrocatalytic properties. The results reveal that VB6 and CoB6 favor ferromagnetic coupling, while TiB6, CrB6, MnB6, and FeB6 display antiferromagnetic ordering. Furthermore, TiB6 exhibits a high Néel temperature of 344 K and a large magnetic anisotropy energy of 614 μeV per Ti atom. Most interestingly, TiB6 and VB6 exhibit superior NRR catalytic activity with a limiting potential of -0.50 and -0.19 V, respectively, and favorable NRR selectivity over the HER. Finally, the structural stability of TMB6 monolayers has been confirmed by a set of phonon dispersion, molecular dynamics, and elastic constant calculations. Our results highlight the use of the newly designed two-dimensional (2D) TM borides as promising candidates for spintronic devices and nitrogen fixation applications.

The first-principles prediction of mechanical, electronic, elastic and thermodynamic properties of Mo2XB2 (X=Nb, Os, Ta)

The mechanical, electronic and elastic properties of Mo2XB2 (X = Nb, Os, Ta) at different pressures (0–50 GPa) were predicted using first-principles calculations. The enthalpy of formation and the elastic constant calculations show that the three transition metal borides are thermodynamically and mechanically stable. The analysis of density of state and band structure reveals that Mo2XB2 (X = Nb, Os, Ta) have metallic and covalent properties. The increase of pressure will increase the elastic modulus of Mo2XB2 (X = Nb, Os, Ta). The elastic modulus of Mo2XB2 (X = Nb, Os, Ta) are anisotropic. Furthermore, the quasi-harmonic Debye model is used to predict thermodynamic parameters at various temperatures (0–1200K) and pressures (0–50 GPa), such as heat capacity at constant pressure, heat capacity at constant volume, coefficient of thermal expansion, Debye temperature, and the Grüneisen parameter.

Mechanisms of hardness enhancement in CrB2 thin films with varying VB2 concentrations

Transition metal borides are well-known for their high hardness, excellent wear resistance, chemical inertness, and electrical conductivity, making them promising for a wide range of applications. Understanding the interconnections between material structure, composition, and mechanical properties is essential for designing and synthesizing effective coatings. This study systematically investigates the structural and mechanical properties of CrB₂ thin films with varying concentrations of VB₂ (0–10 wt%), focusing on structure, hardness, elastic behavior and deformation characteristics mechanisms through atomic force microscopy and nanoindentation measurements. The results show that increasing VB₂ content leads to the formation of island cluster structures, which significantly strengthens atomic bonds and, in turn, enhances the hardness of the thin films. As particle size decreases, the higher proportion of surface atoms and increased surface energy have a more pronounced effect on the mechanical properties. In particular, the addition of VB₂ up to 10 wt% in CrB₂ thin films results in a marked improvement in superhard properties. 26 % increase in hardness value is also influenced directly by the changes in Young's modulus and Poisson's ratio that depend on the VB₂ concentration.

Predicting potential hard materials in Nb[sbnd]B ternary boride: First-principles calculations

To identify potential superhard materials, we conducted a comprehensive theoretical investigation of the thermodynamic and kinetic stability, mechanical properties, electronic structure, Debye temperatures and melting point of sixteen ternary transition metal borides NbTMBx (x = 1, 2, 4 and TM = Ti, V, Fe, Co, Ni, Zr, Ru, Hf, W, Os) using first-principles methods. Our findings indicate that, with the exception of NbFeB, NbRuB, and NbWB, all other borides exhibit both thermodynamic and kinetic stability. Notably, NbTiB4, NbVB4, NbZrB4 and NbHfB4 demonstrate superior hardness and enhanced resistance to deformation, with NbTiB4 showing an impressive hardness value of 40.84 GPa, positioning it as a promising candidate for superhard materials. Both NbVB4 and NbTiB4 have very high Debye temperatures and melting points and can be used in high temperature environments. We further explored the mechanical properties of NbTiB4 at elevated temperatures by employing a combination of first-principles and quasi-static methods. Our analysis reveals that the elastic constants and moduli of NbTiB4 decrease with increasing temperature. Additionally, bonding analysis indicates that all NbB ternary borides exhibit hybridization involving metallic, ionic, and covalent interactions, resulting in the formation of exceptionally strong covalent bonds between boron atoms.

Novel 2D Material of MBenes: Structures, Synthesis, Properties, and Applications in Energy Conversion and Storage.

2D transition metal borides (MBenes) have garnered significant attention from researchers due to their exceptional electrical conductivity, strong mechanical rigidity, excellent dynamic and thermodynamic stability, which stimulates the enthusiasm of researchers for the study of MBenes. Over the past few years, extensive research efforts have been dedicated to the study of MBenes, resulting in a growing number of synthesis methods being developed. However, there remains a scarcity of comprehensive reviews on MBenes, particularly in relation to the synthesis techniques employed. To address this gap, this review aims to provide a comprehensive summary of the latest research findings on MBenes. An exhaustive exploration of the crystal structure types of MBenes is presented, highlighting the greater structural diversity compared to MXenes. Furthermore, a comprehensive review of the recent advancements in MBenes synthesis methodologies is provided. The review also delves into the physical and chemical properties of MBenes, while elucidating their applications in the realms of energy conversion and energy storage. Lastly, this review concludes by summarizing and offering insights on MBenes from three angles: synthesis, structure-property relationships, and application prospects.

Theoretical investigations of two-dimensional intrinsic magnets derived from transition-metal borides M3B4 (M = Cr, Mn, and Fe)

ABSTRACT Two-dimensional (2D) magnetic materials with high critical temperatures (T C ) and robust magnetic anisotropy energies (MAE) hold significant potential for spintronic applications. However, most of 2D magnetic materials are derived from the van der Waals (vdW) layered bulks, which greatly limits the synthesis of 2D magnetic materials. Here, 2D M3B4 (M = Cr, Mn, and Fe; B = Boron), derived from hexagonal and orthorhombic M3AlB4 phases by selectively etching Al layers, was studied for its structural stability, electronic structure, and magnetic properties. By utilizing ab initio calculations and Monte Carlo simulations, we found that the orthorhombic Cr3B4 shows ferromagnetic (FM) metal and possesses an in-plane magnetic easy axis, while the remaining hexagonal and orthorhombic M3B4 structures exhibit antiferromagnetic (AFM) metals with a magnetic easy axis which is perpendicular to the two-dimensional plane. The critical temperatures of these 2D M3B4 structures are found to be above the 130 K. Notably, the ort-Mn3B4 possesses highest T C (~600 K) and strongest MAE (~220 µeV/atom) among these borides-based 2D magnetic materials. Our findings reveal that the 2D M3B4 compounds exhibit much better resistance to deformation compared to M2B2 MBenes and other 2D magnetic materials. The combination of high critical temperature, robust MAE, and excellent mechanical properties makes 2D Mn3B4 monolayer exhibits a favorable potential for spintronic applications. Our research also sheds light on the magnetic coupling mechanism of 2D M3B4, providing valuable insights into its fundamental characteristics.

Harnessing MBene termination for superior anode interfaces in Li/Ca-ion batteries

The elevation of two-dimensional (2D) transition metal borides, specifically MBenes, as anode materials for lithium-ion batteries (LIBs) and calcium-ion batteries (CIBs) can be achieved through strategic functionalization with appropriate groups. Utilizing a first-principles approach, we conducted an in-depth investigation into the electrochemical properties of chlorine-terminated V2B (V2BCl2) as a candidate anode material for LIBs and CIBs. V2BCl2 exhibits metallic behavior, as demonstrated by band structure analysis, which endows it with exceptional conductivity due to the free electron surface of the system, thereby embodying ideal anode characteristics. The dynamic and thermal stability of the system was assessed through comprehensive phonon dispersion analyses and ab-initio molecular dynamics (AIMD) calculations. High net charge transfer rates of Li/Ca ions towards the monolayer, augmented electron localization function (ELF) near system atoms, and the presence of ionic bonds between Ca/Li and the V2BCl2 monolayer contribute to the enhanced conductivity observed in these anode systems. This is corroborated by metrics such as the projected crystal orbital Hamiltonian population (-pCOHP), low diffusion energy barriers (< 0.35 eV) facilitating rapid charging mechanisms, and low open circuit voltages (< 0.32 V) ensuring robust battery performance stability. Furthermore, V2BCl2 exhibits notable specific storage capacities of 875.67 mAh g−1 for Ca ions and 1167.75 mAh g−1 for Li ions, surpassing the benchmarks set by recent MBene systems. These promising results strongly advocate for V2BCl2 as a viable candidate for anode material in both LIB and CIB applications, highlighting its potential significance in advancing battery technology.

Novel design of nickel cobalt boride nanosheets-decorated molybdenum disulfide hollow spheres as efficient battery-type materials of hybrid supercapacitors

Transition metal borides (TMBs) with high theoretical capacitances and excellent electronic properties have attracted much attention as a promising active material of supercapacitors (SCs). However, TMB nanoparticles are prone to conduct self-aggregation, which significantly deteriorates the electrochemical performance and structural stability. To address the severe self-aggregation in TMBs and improve the active material utilization, it is imperative to provide a conductive substrate that promotes the dispersion of TMB during growths. In this work, sheet-like nickel cobalt boride (NCB) was grown on molybdenum disulfide (MoS2) hollow spheres (H-MoS2) by using simple template growth and chemical reduction methods. The resultant NCB/H-MoS2-50 was observed with uniform NCB nanosheets structure on the surface of the H-MoS2 and stronger MB bonding. After optimizing the loading amount of H-MoS2, the optimal composite (NCB/H-MoS2-50) modified nickel foam (NF) exhibits a superior specific capacity (1302 C/g) than that of the NCB electrode (957 C/g) at 1 A/g. Excellent rate capability of 84.8% (1104 C/g at 40 A/g) is also achieved by the NCB/H-MoS2-50 electrode. The extraordinary electrochemical performance of NCB/H-MoS2-50 is credited to the unique nanosheet-covered hollow spheres structure for facilitating ion diffusion and versatile charge storage mechanisms from the pseudocapacitive behavior of H-MoS2 and the Faradaic redox behavior of NCB. Furthermore, a hybrid SC is assembled with NCB/H-MoS2-50 and activated carbon (AC) electrodes (NCB/H-MoS2-50//AC), which operates in a potential window up to 1.7 V and delivers a high energy density of 76.8 W h kg−1 at a power density of 850 W kg−1. A distinguished cycling stability of 93.2% over 20,000 cycles is also obtained for NCB/H-MoS2-50//AC. These findings disclose the significant potential of NCB/H-MoS2-50 as a highly performed battery-type material of SCs.

Superconductivity in ZrB12 under High Pressure

Transition metal borides have emerged as pivotal players in various fields. In addition to their exceptional properties such as high hardness, a high melting point, and corrosion resistance, certain compounds exhibit remarkable characteristics including superconductivity, magnetism, electrical conductivity, and catalytic activity. Among these compounds, ZrB12 has garnered significant attention due to its unique physicochemical properties. However, previous research on ZrB12 has predominantly focused on its mechanical behavior while overlooking the electron-electron interactions of the superconducting state. In this paper, resistance characterization of ZrB12 under high-pressure conditions was conducted to further investigate its superconductivity. Our research findings indicate that ZrB12 maintains its superconductivity within a pressure range of 0 to 1.5 GPa and is classified as a type 2 superconductor. Additionally, the results confirm the anisotropic nature of ZrB12’s superconductivity. As the pressure increases, the superconducting transition temperature undergoes a gradual decrease. Remarkably, ZrB12 exhibits metallic behavior under pressures up to 31.4 GPa. The observed decline in superconductivity in ZrB12 can be ascribed to the intensified influence of Zr’s movement on phonon dispersion, ultimately leading to a reduction in carrier concentration.

Tailorable MBene aerogel with the lowest evaporation enthalpy for solar seawater desalination and wastewater purification

Growing global water scarcity has fueled the quest for sustainable and effective desalination solutions under lower energy requirements. However, it has a common strategy that has led to reducing the enthalpy of evaporation of water during solar-driven interfacial evaporation by dual-layer aerogels with effective mechanical robustness. Here, we introduce a novel class of 2D transition metal boride (MBene) integrated into the hydratable polymeric network of Polyvinyl alcohol/Chitosan/Polyurethane (MPCP) for an “all-in-one” solar evaporator. This dual-layer aerogel possesses both photothermal properties (for evaporating seawater) and reduced evaporation enthalpy (resulting in lower energy requirements). The MPCP aerogel gains broadband light absorption, and effective heat localization and exploits the polar groups on the polymer chains to interact with water molecules, resulting in reduced enthalpies of evaporation of 1132 J g−1 for water and 1245 J g−1 for seawater, which promotes excellent solar steam generation performance with a high evaporation rate of 2.83 kg/m2h under 1 kW m−2 solar intensity. The MBene aerogel has favorable endurance and versatility in effectively treating a wide range of polluted wastewater sources, such as organic dyes and heavy metal solutions, with high efficiency and exceptional longevity under real seawater tests over 20 consecutive days. This work could guide the development of MBenes for efficient solar-driven water evaporation and wastewater remediation.

Insights into molecular interactions at organic-MBene heterointerfaces for efficient Zn-ion storage

The intercalation of organic molecules is a promising approach to modulate the structure of 2D transition metal borides (MBenes), aiming to enhance charge transport and improve electrochemical performance in energy storage applications. However, key questions remain regarding how organic molecules with diverse functionalities penetrate and align between the MBene layer, as well as the mechanism of charge redistribution during intercalation. Addressing these questions is crucial for guiding the design of Organic-MBene heterostructures. To this end, a comprehensive approach combining theoretical calculations and experimental analyses was employed to explore the self-assembly mechanisms of organic molecules featuring N, O, S and tertiary amine end groups on the MoB-MBene surface. Experimental characterizations confirm that the interaction between MoB and organic compounds depends on the end groups. First principles calculations demonstrate that organic molecules tend to adopt a flat configuration on the MoB surface during molecular assembly. Calculations also reveal that the binding and charge transfer processes from organic molecules to MoB are highly dependent on the specific end groups, consistent with experimental observations. Furthermore, the effect of combining organic molecules with MoB on battery performance was further discussed, offering new insights for advancing the research and development of MBenes in aqueous battery systems.

One-step ultrafast Joule heating synthesis of EuB6 ceramics and their electronic transport and magnetic properties

The synthesis of high-performance rare-earth borides (e.g., RB2, RB4, R2B5, RB6, RB12, and RB66) typically necessitates sintering at high temperatures and high pressures for prolonged durations. Traditional methods, such as hot-pressing sintering and spark plasma sintering, are marked by high production costs and low efficiency. Here, using EuB6 as an example, we demonstrate the successful synthesis of rare-earth boride ceramics utilizing the one-step ultrafast joule heating technology. Using this method, we optimized the sintering temperature and duration and synthesized EuB6 ceramics with superior electronic and magnetic properties at 1600 °C in just 5 min. The EuB6 ceramics prepared under optimized conditions show distinct paramagnetic to ferromagnetic phase transition, significant negative magnetoresistance, and enhanced magnetization. The combination of the one-step ultrafast Joule heating technology and boron thermal reduction method offers a simple and fast synthesis approach for fabricating polycrystalline EuB6 and may be extended to prepare other rare-earth and transition-metal borides.

Unlocking Enhanced Electrochemical Performance of MBene-MoB Through Controlled Aluminum Dissipation from MoAlB.

2D transition metal borides, known as MBenes, have attracted considerable attention due to their exceptional properties. This study explores the feasibility of aluminum (Al) etching from MoAlB using environmentally friendly and sustainable fluoride-free dilute acidic/alkaline solutions at room temperature, revealing its thermodynamic and kinetic viability. Furthermore, it is found that complete removal of Al can be achieved in dilute alkaline reagent under hydrothermal conditions, yielding pristine single/few-layered MBene-MoB for the first time, while acidic solutions result in ≈33% etching rates. XRD refinement, which tracks aluminum removal from 0% to 100%, reveals transient metastable phases of MoAl1-xB (x<0.5) in the initial etching stages, evolving into relatively stable pure Mo2AlB2 structures with 50% Al deficiency, serving as a precursor to MBenes. The subsequent loss of Al results in a 2D MBene-MoB structure. DFT calculations confirm excellent conductivity for MoAlB, MoAl1-xB (x=0-1), and MBene-MoB. Remarkably, MBene-MoB exhibits superior supercapacitor performance with a 4025.60mFcm-2/201.28Fg-1 capacitance. Simulations validate rapid electrolyte diffusion in layered MBene-MoB, contributing significantly to enhanced capacitance. Additionally, in the hydrogen evolution reaction (HER), MBene-MoB demonstrates superior catalytic activity compared to the precursor MoAlB and commercial MoB. Calculations suggest the potential for enhancing HER through surface modulation, considering its suboptimal hydrogen adsorption energy.

Mechanistic Interrogation on Wound Healing and Scar Removing by the Mo4/3B2-x Nanoscaffold Revealed Regulated Amino Acid and Purine Metabolism.

Wound rehabilitation is invariably time-consuming, scar formation further weakens therapeutic efficacy, and detailed mechanisms at the molecular level remain unclear. In this work, a Mo4/3B2-x nanoscaffold was fabricated and utilized for wound healing and scar removing in a mice model, while metabolomics was used to study the metabolic reprogramming of metabolome during therapy at the molecular level. The results showed that transition metal borides, called Mo4/3B2-x nanoscaffolds, could mimic superoxide dismutase and glutathione peroxidase to eliminate excess reactive oxygen species (ROS) in the wound microenvironment. During the therapeutic process, the Mo4/3B2-x nanoscaffold could facilitate the regeneration of wounds and removal of scars by regulating the biosynthesis of collagen, fibers, and blood vessels at the pathological, imaging, and molecular levels. Subsequent metabolomics study revealed that the Mo4/3B2-x nanoscaffold effectively ameliorated metabolic disorders in both wound and scar microenvironments through regulating ROS-related pathways including the amino acid metabolic process (including glycine and serine metabolism and glutamate metabolism) and the purine metabolic process. This study is anticipated to illuminate the potential clinical application of the Mo4/3B2-x nanoscaffold as an effective therapeutic agent in traumatic diseases and provide insights into the development of analytical methodology for interrogating wound healing and scar removal-related metabolic mechanisms.

FenB2+2n (n = 1, 2), an intrinsic room temperature ferromagnetic MBene with significant magnetic performance enhancement achievable by carbon substitution

From spintronics to data storage technology, two-dimensional (2D) ferromagnetic materials show great promise for various applications. This work reports a series of stable ferromagnetic transition metal boride FenB2+2n (n = 1, 2), where robust long-range ferromagnetic exchange coupling and large perpendicular magnetic anisotropy energy (MAE) allow the ferromagnetic transition temperature (Tc) of the FenB2+2n monolayer to reach above room temperature. The metallic FenB2+2n exhibits n- and p-type Dirac transport in both spin channels with a high Fermi velocity. Furthermore, the application of biaxial compressive strain and electron doping can greatly increase the ferromagnetic coupling and MAE of FeB4 monolayers. On this basis, the FeB2C2 alloy with a high concentration of carbon substitution has been designed, which allows the nonvolatile integration of in-plane compressive strain and electron doping. As expected, this substitution doping resulted in a significant increase in the Tc and MAE of the system. Our findings provide perspectives for the study of 2D magnetic materials.