Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2509.19904

Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer

Jakkapat Seeyangnok·Udomsilp Pinsook
View original source ↗Read source document ↗Export metadata ↓

Abstract

We present a comprehensive first-principles study of hydrogenated M2X (M = Mo, V, Zr; X = C, N) MXene monolayers, focusing on their structural stability, electronic properties, and superconducting behavior. Structural optimizations combined with phonon spectra reveal that partial hydrogenation (1H and 2H) is dynamically stable across most compositions, while full hydrogenation (4H) generally induces lattice instabilities. A notable exception is Zr2CH4, which retains dynamical stability even under maximum hydrogen coverage. Electronic structure analysis shows that all hydrogenated MXenes remain metallic, with the Fermi level dominated by transition-metal d orbitals. In Zr2CH4, a Dirac-like band crossing at the Fermi level is observed, which is gapped by spin-orbit coupling (SOC), yielding a finite gap of 0.095 eV. Electron-phonon coupling (EPC) calculations demonstrate that Mo-based MXenes exhibit strong EPC, with coupling constants lambda = 0.95 (Mo2CH), 1.23 (Mo2NH), and 1.55 (Mo2NH2), corresponding to superconducting critical temperatures Tc about 15 to 22 K within the Allen-Dynes framework (mu* = 0.10). By contrast, V- and Zr-based MXenes display weak EPC and negligible Tc, with Zr2CH4 being a special case hosting Dirac-like states rather than superconductivity. Our findings highlight hydrogen functionalization as an effective strategy to stabilize MXene monolayers and to tune their low-energy physics, revealing Mo-based nitride MXenes as promising phonon-mediated superconductors, while Zr2CH4 emerges as a candidate for Dirac physics.

Explore related subjects

cond-mat.supr-con

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Jakkapat Seeyangnok, Udomsilp Pinsook. 2025-09-24. Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer. https://doi.org/10.1016/j.jpcs.2025.113346

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Superconductivity in MgHCu3 perovskite revisited

We reexamine the crystal structure, electronic structure, lattice dynamics, phonon dispersion, electron-phonon coupling, and superconducting properties of MgHCu3 perovskite using the PBEsol and PBE functionals. This perovskite phase was recently proposed to exhibit superconductivity with the critical superconducting temperature, TC, of 42 K, which falls slightly over the classical 40 K limit for the phonon driven superconductivity. We show that although the crystal and electronic structure of this hypothetical compound are quite robust with respect to the k point mesh and functional used, yet the phonons and phonon related properties are extremely sensitive to the density of the grid chosen as well as functional used for calculations. Correspondingly, the values of the critical superconducting temperature calculated here for different Gaussian broadenings vary in a broad range of ca. 10 to 31 K and they do not exceed the classical limit. We suggest that the properties of this and many other high TC hydrides claimed should be thoroughly scrutinized using a variety of functionals, and benchmarked with experiment, to provide more reliable values of TC.

cond-mat.supr-con↗
arXiv2026

Different reconstruction pathways toward superconductivity in TaRhTe4 and TaIrTe4 Weyl semimetals

Pressure can drive Weyl semimetals toward superconductivity through qualitatively distinct reconstructions of their lattices and normal-state electronic structures. Here, we report the first observation of superconductivity in compressed TaRhTe4. This finding enables a direct comparison of the distinct reconstruction pathways leading to superconductivity in TaRhTe4 and the previously studied TaIrTe4, both of which belong to the TaXTe4 (X = Rh, Ir) family of type-II Weyl semimetals. For TaRhTe4, high-pressure electrical-resistance, Hall effect, and magnetoresistance measurements, together with synchrotron X-ray diffraction and first-principles calculations, reveal a superconducting transition that emerges near 20 GPa, with onset Tc increasing to approximately 2.6 K at 65.2 GPa and zero resistance achieved above 63 GPa. The onset of superconductivity coincides with a progressive lattice distortion, a strong suppression of the positive magnetoresistance, and a continuous decrease of the Hall coefficient toward zero. Calculations further show that additional electron-like bands cross the Fermi level (EF) and that N(EF) increases upon compression. This evolution contrasts with TaIrTe4, where the Hall coefficient initially increases before reversing its pressure dependence near the superconducting threshold, while the structural anomaly is confined to a narrower pressure interval. This comparison indicates that superconductivity in the TaXTe4 family is not tied to a unique critical pressure or a single Fermi-surface reconstruction, but can emerge through distinct material-specific pathways once pressure sufficiently reconstructs the low-carrier Weyl-semimetal-derived state into a multiband metallic regime.

cond-mat.supr-con↗
arXiv2026

Electromagnetic Proximity Effects and Spontaneous Currents in Clean Superconducting Heterostructures

When ferromagnets are brought into contact with a superconductor, superconducting proximity effects give rise to a variety of interesting phenomena, including oscillatory singlet Cooper-pair amplitudes and long-ranged odd-frequency triplet correlations induced by the exchange interactions in the ferromagnets. From an electrodynamic perspective, however, it is equally important to understand when and how spontaneous currents can emerge. To investigate the interplay between electromagnetic and conventional superconducting proximity effects, we study clean ferromagnet/ferromagnet/superconductor spin-valve heterostructures in which the relative angle between the two ferromagnetic layers can be tuned. Our approach is based on a self-consistent numerical solution of the coupled Bogoliubov-de Gennes and Maxwell equations, providing a microscopic description capable of resolving physics on atomic length scales. Several notable features emerge. In both the weak- and strong-exchange-field regimes, the central ferromagnetic layer plays a dominant role in generating sizable spontaneous currents when its exchange-field strength is varied. We further find that the resulting electromagnetic response extends across the entire superconducting layer, in sharp contrast to the short-ranged inverse proximity effect. In noncollinear configurations, the electromagnetic proximity effect also reconfigures the local magnetic-field orientation and reduces the angular mismatch between the fields in the two ferromagnetic layers. The long-ranged odd-frequency triplet amplitudes are consequently modified by the orbital response, which alters the underlying quasiparticle states by changing their momentum-space structure. Finally, our framework can be naturally generalized to other superconducting spintronic systems, possibly including Josephson junctions and altermagnet/superconductor heterostructures.

cond-mat.supr-con↗