Electron-phonon Coupling Research Articles

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites.

Two-dimensional (2D) Sn-based perovskites exhibit significant potential in diverse optoelectronic applications, such as on-chip lasers and photodetectors. Yet, the underlying mechanism behind the frequently observed dual-peak emission in 2D Sn-based perovskites remains a subject of intense debate, and there is a lack of research on the carrier dynamics in these materials. In this study, we investigate these issues in a representative 2D Sn-based perovskite, namely, PEA2SnI4, through temperature-, excitation intensity-, angle-, and time-dependent photoluminescence studies. The results indicate that the high- and low-energy peaks originate from in-face and out-of-face dipole transitions, respectively. In addition, we observe an anomalous increase in the non-radiative recombination rate as temperature decreases. After ruling out enhanced electron-phonon coupling and Auger recombination as potential causes of the anomalous carrier dynamics, we propose that the significantly increased exciton binding energy (Eb) plays a decisive role. The increased Eb arises from enhanced electronic localization, a consequence of weakened lattice distortion at low temperatures, as confirmed by first-principles calculations and temperature-dependent x-ray diffraction measurements. These findings offer valuable insights into the electronic processes in the unique 2D Sn-based perovskites.

Differentiating contribution of electron–phonon coupling to the thermal boundary conductance of metal–metal–dielectric systems

Electron–phonon coupling thermal resistance in metals is a key factor affecting the thermal boundary conductance (TBC) of metal–metal–dielectric systems. However, quantitatively differentiating the contribution of electron–phonon coupling to TBC is still a challenge, as various thermal resistances are coupled in a complicated manner at the metal–metal–dielectric interface. Herein, we propose a two-step strategy to study electron–phonon coupling. We first decouple the phonon–phonon thermal conductance (TBCp-p) between metallic interlayer and dielectric from the metal–metal–dielectric interface by experimentally characterizing the TBCp-p of a single metallic interlayer deposited dielectric with the transient thermoreflectance technique; Combining metal–metal–dielectric TBC measurement and a thermal circuit model with measured TBCp-p as input, the contribution of electron–phonon coupling to TBC of the metal–metal–dielectric system is differentiated quantitatively. For the Au–Ni–GaN system, the contribution of electron–phonon coupling thermal resistance in the Ni interlayer (Re−ph,Ni) is substantially higher at lower Ni interlayer thickness, reaching 35% at ∼1 nm Ni. The electron–phonon coupling constant of Ni (gNi) was fitted in the range of 6.4 × 1016–36 × 1016 W/m3K. The above results were also verified in the Au–Ni–SiC system. This study will promote a deeper understanding of the thermal transport in the metal–metal–dielectric system and provide an insightful indication for the manipulation of TBC in this system.

Phonon softening and atomic modulations in EuAl4

EuAl4 is a rare-earth intermetallic in which competing itinerant and/or indirect exchange mechanisms give rise to a complex magnetic phase diagram, including a centrosymmetric skyrmion lattice. These phenomena arise not in the tetragonal parent structure but in the presence of a charge-density wave (CDW), which lowers the crystal symmetry and renormalizes the electronic structure. Microscopic knowledge of the corresponding atomic modulations and their driving mechanism is a prerequisite for a deeper understanding of the resulting equilibrium of electronic correlations and how it might be manipulated. Here, we use synchrotron single-crystal x-ray diffraction, inelastic x-ray scattering, and lattice-dynamics calculations to clarify the origin of the CDW in EuAl4. We observe a broad softening of a transverse acoustic phonon mode that sets in well above room temperature and, at TCDW=142 K, freezes out in an atomic displacement mode described by the superspace group Immm(00γ)s00. In the context of previous work, our observation is a clear confirmation that the CDW in EuAl4 is driven by electron-phonon coupling. This result is relevant for a wider family of BaAl4 and ThCr2Si2-type rare-earth intermetallics known to combine CDW instabilities and complex magnetism. Published by the American Physical Society 2024

Electron, phonon, and superconducting properties of Mg2CuH6 under pressure

Recent theoretical prediction of Mg2IrH6 is a significant advance in achieving high-temperature superconductivity under atmospheric pressure, Mg2IrH6 is the hydride superconductor with the highest superconducting transition temperature (Tc ∼ 160 K) under ambient pressure so far. In general, Tc is usually related to the degree of hydrogen enrichment. As a representative of the hydrogen-poor structures, MgHCu3 was also predicted to have a Tc of 43 K under atmospheric pressure. In this work, we try to replace the Ir atom in Mg2IrH6 with the Cu atom to improve the superconductivity of the system. The phonon dispersion curves and the ab initio molecular dynamics (AIMD) simulation indicate that the novel ternary Mg2CuH6 hydride is dynamically and thermodynamically stable. But, regrettably, the Tc and electron-phonon coupling (EPC) parameters λ of Mg2CuH6 are calculated to be 12.5 K and 0.55 at 25 GPa, which is far inferior to the superconductivity of Mg2IrH6. Compared with Fm3¯m Mg2CuH6, Fm3¯m Mg2IrH6 produces obvious phonon softening in the G point near 30 meV, which significantly enhances the EPC and increases the Tc of the system. Moreover, Cu substitution for Ir results in a sharp decrease in the contribution of the electronic states for Mg and H to the total density of states at the Fermi level. The huge difference in predicted Tc between Mg2CuH6 and Mg2IrH6 and their causes may provide insights into the design of high-temperature atmospheric superconductors and help to understand the superconducting mechanisms of related systems.

High‐Throughput Study of Ambient‐Pressure High‐Temperature Superconductivity in Ductile Few‐Hydrogen Metal‐Bonded Perovskites

AbstractSeveral multi‐hydrogen hydrides have exhibited high critical temperature (Tc) superconductivity, but the requirement for ultrahigh pressures limits their applications. Here, high‐throughput calculations are utilized to investigate the superconductivity in few‐hydrogen metal‐bonded (FHMB) perovskites (PVSKs) AHM3 characterized with perfect ambient‐pressure stability. AHM3 is classified into two groups, d and sp superconductors, and provide three indicators that accurately describe AHM3 superconductivity. i) Tc of d superconductors is positively correlated with the number of unpaired d electrons from M atoms; ii) A suitably sized octahedral interstice of H atom is essential for sp superconductors; iii) The introduction of H will further improve the superconductivity, when the M atom has a lower electronegativity than H. ZnHCr3 and ZnHAl3, perfectly meeting the requirements aforementioned, exhibit the highest Tc of 30 and 80 K among the d and sp superconductors, respectively. The results are helpful for understanding the electron–phonon coupling (EPC) mechanism in few‐hydrogen metal‐bonded perovskites and facilitate realizations of ambient‐pressure high‐Tc superconductivity in hydrides.

Quantitative regulation of electron–phonon coupling

Electron–phonon (e–p) coupling plays a crucial role in various physical phenomena, and regulation of e–p coupling is vital for the exploration and design of high-performance materials. However, the current research on this topic lacks accurate quantification, hindering further understanding of the underlying physical processes and its applications. In this work, we demonstrate quantitative regulation of e–p coupling, by pressure engineering and in-situ spectroscopy. We successfully observe both a distinct vibrational mode and a strong Stokes shift in layered CrBr3, which are clear signatures of e–p coupling. This allows us to achieve precise quantification of the Huang–Rhys factor S at the actual sample temperature, thus accurately determining the e–p coupling strength. We further reveal that pressure efficiently regulates the e–p coupling in CrBr3, evidenced by a remarkable 40% increase in S value. Our results offer an approach for quantifying and modulating e–p coupling, which can be leveraged for exploring and designing functional materials with targeted e–p coupling strengths.

Temperature- and pressure-responsive photoluminescence in a 1D hybrid lead halide

Low-dimensional hybrid lead halides with responsive emissions have attracted considerable attention due to their potential applications in sensing. Herein, a new one-dimensional hybrid lead bromide CyPbBr3 (Cy = cytosine cation) was synthesized to explore its emission evolution in response to temperature and pressure. The compound possesses an edge-sharing 1D double-chain structure and emits warm white light across nearly the entire visible spectrum upon ultraviolet excitation. This emission arises from the self-trapped excitons and its broadband feature is attributed to the strong electron-phonon coupling as revealed by the variable-temperature photoluminescence experiments. Moreover, a 4.5-fold pressure-induced emission enhancement was observed at 2.7 GPa which is caused by the pressure suppressed non-radiative energy loss. Furthermore, in-situ powder X-ray diffraction and Raman experiments reveal the maxima of the emission enhancement is associated with a phase transition at the same pressure. Our work demonstrates that low-dimensional metal halides are a promising class of stimuli-responsive materials which could have potential applications in temperature and pressure sensing.

Discovery and Manipulation of van der Waals Polarons in Sb2O3 Ultrathin Molecular Crystal.

Manipulating single electrons at the atomic scale is vital for mastering complex surface processes governed by the transfer of individual electrons. Polarons, composed of electrons stabilized by electron-phonon coupling, offer a pivotal medium for such manipulation. Here, using scanning tunneling microscopy and spectroscopy (STM/STS) and density functional theory (DFT) calculations, we report the identification and manipulation of a new type of polaron, dubbed van der Waals (vdW) polaron, within mono- to trilayer ultrathin films composed of Sb2O3 molecules that are bonded via vdW attractions. The Sb2O3 films were grown on a graphene-covered SiC(0001) substrate via molecular beam epitaxy. Unlike prior molecular polarons, STM imaging observed polarons at the interstitial sites of the molecular film, presenting unique electronic states and localized band bending. DFT calculations revealed the lowest conduction band as an intermolecular bonding state, capable of ensnaring an extra electron through locally diminished intermolecular distances, thereby forming an intermolecular vdW polaron. We also demonstrated the ability to generate, move, and erase such vdW polarons using an STM tip. Our work uncovers a new type of polaron stabilized by coupling with intermolecular vibrations where vdW interactions dominate, paving the way for designing atomic-scale electron transfer processes and enabling precise tailoring of electron-related properties and functionalities.

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Layered halide perovskites have emerged as potential alternatives to three-dimensional (3D) halide perovskites due to their improved stability and larger material phase space, allowing fine tuning of structural, electronic, and optical properties. However, their charge carrier mobilities are significantly smaller than those of 3D halide perovskites, which has a considerable impact on their application in optoelectronic devices. Here, we employ state-of-the-art approaches to unveil the electron-phonon mechanisms responsible for the diminished transport properties of layered halide perovskites. Starting from a prototypical AMX3 halide perovskite, we model the case of n=1 and n=2 layered structures and compare their electronic and transport properties to the 3D reference. The electronic and phononic properties are investigated within density functional theory (DFT) and density functional perturbation theory (DFPT), while transport properties are obtained via the Boltzmann transport equation. The vibrational modes contributing to charge carrier scattering are investigated and associated with polar-phonon scattering mechanisms arising from the long-range Fröhlich coupling and deformation-potential scattering processes. Our investigation reveals that the lower mobilities in layered systems primarily originate from the increased electronic density of states at the vicinity of the band edges, while the electron-phonon coupling strength remains similar. Such an increase is caused by the dimensionality reduction and the break in octahedra connectivity along the stacking direction. Our findings provide a fundamental understanding of the electron-phonon coupling mechanisms in layered perovskites and highlight the intrinsic limitations of the charge carrier transport in these materials. Published by the American Physical Society 2024

Enhancement of superconductivity in Zr2S2C arising from phonon softening on transition from bulk to monolayer

We report a new compound, Zr2S2C, belonging to the transition metal carbo-chalcogenide (TMCC) family. Through first-principles calculations, our analysis of phonon dispersion spectra indicates that the compound is dynamically stable in both bulk and monolayer forms. We systematically investigated the electronic structure, phonon dispersion, and electron–phonon coupling (EPC) driven superconducting properties in bulk and monolayer Zr2S2C. The results demonstrate the metallic character of bulk Zr2S2C, with a weak EPC strength (λ) of 0.41 and superconducting critical temperature ( Tc ) of ∼3 K. The monolayer Zr2S2C has an enhanced λ of 0.62 and Tc of ∼6.4 K. The increased λ value in the monolayer results from the softening of the acoustic phonon mode. We found that when biaxial strain is applied, the low energy acoustic phonon mode in monolayer becomes even softer. This softening leads to a transformation of the Zr2S2C monolayer from its initial weak coupling state (λ = 0.62) to a strongly coupled state, resulting in an increased λ value of 1.33. Consequently, the superconducting critical temperature experiences a twofold increase. These findings provide a theoretical framework for further exploration of the layered two-dimensional TMCC family, in addition to offering valuable insights.

Ab Initio Investigation of the Relativistic Effect in the Physical Properties of Intermetallic Superconductor TlBi2${\rm TlBi}_2$ with AlB2${\rm AlB}_2$‐Type Hexagonal Layer Structure

AbstractIn this work, the role of spin‐orbit coupling (SOC) in the physical properties of is reported. These electronic calculations reveal that the heavy elements Tl and Bi promote strong spin‐orbit coupling, lifting some of the degeneracies at the high‐symmetry points. The presence of SOC causes significant decreases in both elastic constants and elastic moduli, which in turn improve the compatibility of the calculated Debye temperature ( = 80 K) with the recent experimental data of 83 K. Furthermore, our quasi‐static harmonic approximation calculation, like this elastic constant calculation, confirms that taking SOC into account improves agreement with the experiment by decreasing value of Debye temperature from 95 to 85 K. Activating the SOC causes significant modifications in the phonon spectrum and the density of phonon states, as well as in the Eliashberg spectral function. As a result of these modifications, the electron–phonon coupling parameter () increases from 1.178 to 1.259, by . The calculated values of both with and without SOC imply that can be treated as phonon‐mediated superconductor with strong coupling. The SOC‐induced increase in brings the superconducting transition temperature of from 6.076 to 6.211 K, which is almost equal to the recent experimental value of 6.2 K.

Symmetry-Shaped Singularities in High-Temperature Superconductor H3S.

The superconducting critical temperature of H3S ranks among the highest measured, at 203 K. This impressive value stems from a singularity in the electronic density-of-states, induced by a flat-band region that consists of saddle points. The peak sits right at the Fermi level, so that it gives rise to a giant electron-phonon coupling constant. In this work, we show how atomic orbital interactions and space group symmetry work in concert to shape the singularity. The body-centered cubic Brillouin Zone offers a unique 2D hypersurface in reciprocal space: fully connecting squares with two different high-symmetry points at the corners, Γ and H, and a third one in the center, N. Orbital mixing leads to the collapse of fully connected 1D saddle point lines around the square centers, due to a symmetry-enforced s-p energy inversion between Γ and H. The saddle-point states are invariably nonbonding, which explains the unconventionally weak response of the superconductor's critical temperature to pressure. Although H3S appears to be a unique case, the theory shows how it is possible to engineer flat bands and singularities in 3D lattices through symmetry considerations.

TTEP: A code for efficient calculation of the thermal transport from constant electron-phonon coupling approximation

A Fortran code named TTEP (Thermal Transport from constant Electron-Phonon coupling approximation) is presented in this work. Within the framework of first-principles calculation, this code utilizes the deformation potential approximation to replace the electron–phonon (EP) coupling matrix element in the phonon scattering due to EP interaction. By adopting this approximation, our method achieves a balance between computational efficiency and accuracy, enabling the exploration of the thermal transport from EP interaction with much reduced computational consumption. One of the key features of TTEP is its versatility in handling a broad range of carrier concentration, including both hole and electron doping. We also extend the applicability of TTEP to actual doping case and capture EP effect over a wide temperature range. Other scattering mechanisms, such as grain boundary scattering and phonon–phonon interaction, have been included in the calculation of lattice thermal conductivity through the Matthiessen’s rule. Several test cases are presented in this work to demonstrate the above features.

Strong electron-phonon coupling and multigap superconductivity in 2H/1T Janus MoSLi monolayer.

Two-dimensional (2D) Janus transition metal dichalcogenides MXY manifest novel physical properties owing to the breaking of out-of-plane mirror symmetry. Recently, the 2H phase of MoSH has been demonstrated to possess intrinsic superconductivity, whereas the 1T phase exhibits a charge density waves state. In this paper, we have systematically studied the stability and electron-phonon interaction characteristics of MoSLi. Our results have shown that both the 2H and 1T phases of MoSLi are stable, as indicated by the phonon spectrum and the abinitio molecular dynamics. However, the 1T phase exhibits an electron-phonon coupling constant that is twice as large as that of the 2H phase. In contrast to MoSH, the 1T phase of MoSLi exhibits intrinsic superconductivity. By employing the abinitio anisotropic Migdal-Eliashberg formalism, we have revealed the two-gap superconducting nature of 1T-MoSLi, with a transition temperature (Tc) of 14.8K. The detailed analysis indicates that the superconductivity in 1T-MoSLi primarily originates from the interplay between the vibration of the phonon modes in the low-frequency region and the dz2 orbital. These findings provide a fresh perspective on superconductivity within Janus structures.

Prediction of charge density wave, superconductivity and topology properties in two-dimensional Janus 2H/1T-WXH (X = S, Se)

The multiple properties in two-dimensional (2D) materials have attracted widespread attention. Utilizing first-principles calculations, we theoretically predict four 2D transition metal Janus sulfide hydrides, named 2H/1T-WXH (X = S, Se). The 2H-WSH and 2H–WSeH demonstrate superconductivity with critical temperatures (Tc) of 13.4 K and 11.4 K, respectively. Whereas 1T-WSH and 1T-WSeH display charge density wave (CDW) properties arising from electron-phonon coupling (EPC). It is noteworthy that the CDW can be suppressed through biaxial compressive strain, leading to the emergence of superconductivity with Tc of 12.2 K and 11.9 K for 1T-WSH (−2 %) and 1T-WSeH (−4 %), respectively. The superconductivity of the above materials originates from the coupling between W-3d electrons and the low-frequency vibrations of W. Interestingly, the 2H–WSeH and 1T-WSeH (−4 %) display nontrivial topological properties, as evidenced by topological invariant Z2 and the presence of edge states. Our research not only provides theoretical guidance for further exploring 2D Janus materials, but also provides ideas for the competition of multiple orders in 2D materials.

First-principles study of carrier mobility and strain effect in MX (M=Sn, Pb; X=P, As) monolayers

The pursuit of two-dimensional semiconductor materials that feature tunable electronic structures and high mobility is crucial for advancing nanoelectronic and optoelectronic devices. In this study, the MX monolayers (M = Sn, Pb; N = P, As) are investigated with first-principles calculations based on Boltzmann transport theory. The results show that SnP, SnAs, and PbAs all exhibit indirect band gaps, whereas PbP is the only semiconductor with a direct band gap. One important finding is that intravalley scattering has a significant impact on electron–phonon coupling. Interestingly, changes in carrier concentration do not affect the electron mobility within these MX monolayers, with SnP exhibiting the highest electron mobility among them. Subsequently, the SnP under a 6% biaxial strain is further explored and the results demonstrated a considerable increase in electron mobility to 2,511.9 cm 2V−1s−1 , which is attributable to decreased scattering. This suggests that MX monolayers, especially SnP, are promising options for 2D semiconductor materials in the future.

Two-dimensional superconductivity in hexagonal layered Na2B2H structure at ambient pressure

Alkaline metal and alkaline earth metal borohydrides may provide ideal candidates for high-temperature superconductors. By replacing the metal element of the layered hexagonal structure Li2B2H in our earlier work, a novel energetically metastable hexagonal Na2B2H, designated as h-Na2B2H, was proposed at ambient condition. First-principles calculations suggest that h-Na2B2H may be prepared from Na3B20, Na, and H2 or from the pure elements by utilizing high-temperature and high-pressure technology. The h-Na2B2H exhibits the highest tensile stress of 24.2 GPa at a strain of 0.245 along the [1–10] direction among the four directions [100], [001], [110], and [1–10]. Electronic property calculations reveal that h-Na2B2H holds two-dimensional conductivity along B atom layers. Electron–phonon coupling calculation indicates h-Na2B2H has a Tc of 42.4 K with λ = 1.73. The superconductivity in h-Na2B2H primarily depends on the Na and B atomic vibrations. Thus, h-Na2B2H can be a potential superconducting material with 2D conductivity at atmosphere pressure.

Thermoelectric enhancement in perovskite type textured Me0.85TiO3 ceramics by synergistic high-entropy and microstructure manipulations

Enhancing the figure-of-merit (ZT) for thermoelectric ceramics essentially needs strategies that aim to concurrently optimize electron and phonon transport properties to decouple their coupling relationship. This work developed 〈001〉 -textured Me0.85TiO3(Me = La, Sr, Ba, Ca) ceramics (LSBC-T) with a texture fraction of 92 % fabricated by a tape casting process combined with template grain-growth method, in which 10 wt% (001) oriented plate-like SrTiO3 serves as template seed and A-site deficient high-entropy (La0.25Sr0.25Ba0.25Ca0.25)0.85TiO3 composite was used as matrix material. A peak ZT of 0.27 was attained at 1073 K in the sample parallel to the tape casting direction which was twice the ZT = 0.13 of the non-textured sample. Quantitative analysis of atomic displacement disorder of A-site elements would provide an atomistic-scale understanding of grain orientation evolution with high texture degree and the low thermal conductivity of 1.79 W/(m‧K) at 1073 K. The complex multi-scale defects consist of cation and oxygen vacancies, edge dislocations, parallel grain boundaries, phase interfaces, nanoscale metal/inorganic coexisting clusters, and metal Bi sandwich layer, which act as additional phonon scattering centers while affecting carrier transport, covering all frequency phonons (100 GHz-15 THz). In addition, multi-scale parallel interfaces, including atomic-scale crystal (00l) plane of SrTiO3 seed, nano-scale “core-shell” interface parallel to the (00l) plane, metal Bi particle forming a sandwich layer in SrTiO3 seed, and “brick-wall” textured grain boundaries, make the electrical and thermal conductivity exhibiting obvious anisotropy in this LSBC-T high-entropy textured ceramics. By utilizing texture engineering in high-entropy systems, this work provides a theoretical foundation and technical support for the advancement of microstructure manipulations to reduce the inherent lattice thermal conductivity, achieve electrical and thermal conductivity anisotropy to decouple the electron–phonon coupling relationship, and thereby enhance thermoelectric properties.

Noncentrosymmetric, transverse structural modulation in SrAl4 , and elucidation of its origin in the BaAl4 family of compounds

At ambient conditions SrAl4 adopts the BaAl4 structure type with space group I4/mmm. It undergoes a charge-density-wave (CDW) transition at TCDW=243 K, followed by a structural transition at TS=87 K. Temperature-dependent single-crystal x-ray diffraction (SXRD) leads to the observation of incommensurate superlattice reflections at q=σc* with σ=0.1116 at 200 K. The CDW has orthorhombic symmetry with the noncentrosymmetric superspace group F222(00σ)00s, where F222 is a subgroup of Fmmm as well as of I4/mmm. Atomic displacements mainly represent a transverse wave, with displacements that are 90 deg out of phase between the two diagonal directions of the I-centered unit cell, resulting in a helical wave. Small longitudinal displacements are provided by the second harmonic modulation. The orthorhombic phase realized in SrAl4 is similar to that found in EuAl4, except that no second harmonic could be determined for the latter compound. Electronic structure calculations and phonon calculations by density functional theory (DFT) have failed to reveal the mechanism of CDW formation. No clear Fermi surface nesting, electron-phonon coupling, or involvement of Dirac points could be established. However, DFT reveals that Al atoms dominate the density of states near the Fermi level, thus corroborating the SXRD measurements. SrAl4 remains incommensurately modulated at the structural transition, where the symmetry lowers from orthorhombic to b-unique monoclinic. The present work draws a comparison on the modulated structures of nonmagnetic SrAl4 and magnetic EuAl4 elucidating their similarities and differences, and firmly establishing that although substitution of Eu to Sr plays little to no role in the structure, the transition temperatures are affected by the atomic sizes. We have identified a simple criterion that correlates the presence of a phase transition with the interatomic distances. Only those compounds XAl4−xGax (X=Ba, Eu, Sr, Ca; 0<x<4) undergo phase transitions, for which the ratio c/a falls within the narrow range 2.51<c/a<2.54. Published by the American Physical Society 2024

Structural and superconducting properties in hard Mo2BC

The utilization of high-hardness superconducting materials enhances and broadens the applications of superconductors. In this study, a high-hardness Mo2BC superconductor is synthesized using the high-pressure and high-temperature (HPHT) method. Our results demonstrate that it exhibits zero-resistance and Meissner effect below a superconducting critical temperature (Tc) of 7.0 K. The upper critical magnetic field of 4.3 T and the lower critical magnetic field of 226 Oe were obtained by data fitting, respectively. Type-II superconducting properties were confirmed by critical states analysis and Ginzburg-Landau (GL) parameters. Specific thermal properties revealed a Debye temperature as 565.1 K, while an electron-phonon coupling (EPC) parameter λ of 0.588 indicated properly coupled BCS conventional superconductivity. Mo2BC exhibits a Vickers hardness of up to 18.2 GPa, significantly surpassing that of traditional superconducting ceramics. It can be attributed to the robust covalent boron-zigzag-chains coupled with appropriate covalent [Mo6C] octahedrons within a non-centrosymmetric structure. The coexistence of both superconductivity and high hardness enables the versatility of Mo2BC, thereby laying the way for the development of high-hardness superconductors.