By means of spin-resolved density functional theory calculations using both atomic orbitals and plane-wave basis codes, we study the electronic and magnetic ground state of single-layer NbSe ₂ . We find that, for all the functionals considered, the most stable solution in this two-dimensional (2D) superconductor is the ferrimagnetic ground state with a magnetic moment of 1.09 μ _B at the Nb atoms and of 0.05 μ _B at the Se atoms pointing in the opposite direction. Our calculations show that the ferrimagnetic state precludes the development of charge density wave (CDW) order and their coexistence in the single-layer limit, unless graphene is considered as a substrate. The spin-resolved calculated density of states (DOS), a key fingerprint of the electronic and magnetic structure of a material, unambiguously reproduces the experimental DOS measured by scanning tunneling spectroscopy in single-layer NbSe ₂ . Our work sets magnetism into play in this prototypical correlated 2D material, which is crucial to understand the formation mechanisms of 2D superconductivity and CDW order.

The structural, electronic, elastic, and phonon properties of pristine Mo₂ScC₂ and surface terminated Mo₂ScC₂T₂ (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient approximation was used to model exchange–correlation effects. The electronic band structure was calculated using both Perdew–Burke–Ernzerhof and Heyd–Scuseria–Ernzerhof functional and found that all considered materials are metallic. Elastic constants, Young's moduli, shear moduli, in-plane stiffnesses, and Poisson's ratios were tabulated and showed that pristine Mo₂ScC₂ and surface terminated Mo₂ScC₂T₂ satisfy the mechanical stability criteria. Furthermore, Mo₂ScC₂O₂ has been found to be a significant candidate for ultrasensitive sensors due to its ultrahigh Young's modulus. The absence of the imaginary line in phonon band structures confirms the dynamic stability of Mo₂ScC₂, Mo₂ScC₂O₂, and Mo₂ScC₂F₂. Furthermore, Debye temperatures, phonon group velocities, thermodynamic properties, and Grüneisen parameters were calculated for Mo₂ScC₂ and Mo₂ScC₂O₂. Finally, it is understood that Mo₂ScC₂ and Mo₂ScC₂O₂ are suitable candidates for applications that require low thermal conductivity.

The Janus Mo ₂ ScC ₂ OH monolayer is stable, has high negative Grüneisen parameters, and exhibits a relatively low lattice thermal conductivity.

In this study, we employed density functional theory to investigate the structural, mechanical, dynamical, electronic, and thermal transport properties of 2D Cu₂Te in the hexagonal P6/mm structure. Our results demonstrate that this structure is both mechanically and dynamically stable, and has a direct band gap, indicating its potential as a semiconductor. The high Grüneisen parameter value of 2D Cu₂Te resulted in a lower lattice thermal conductivity compared to its bulk counterpart due to increased phonon scattering in the 2D structure. Furthermore, we observed that the Seebeck coefficient in 2D Cu₂Te is higher in the p-type region, while the electrical conductivity is higher in the n-type region at lower temperatures. Two different approaches were used to calculate the lattice thermal conductivity, and it was found that the thermal conductivity decreases with dimension reduction in Cu₂Te. Additionally, ultralow thermal conductivity was observed. Moreover, the lattice thermal conductivity plays a dominant role in the thermoelectric performance. The maximum ZT value for 2D Cu₂Te was obtained as 1.28 at 700 K. Overall, our results suggest that 2D Cu₂Te is a potential new candidate for high thermoelectric performance.

We have investigated the structural, dynamical, elastic, and electronic properties of WGe₂ and W₅Ge₃ compounds in different phases. We have considered the C11_b (tetragonal, space group I4/mmm) and C23 (orthorhombic, space group Pnma) strukturbericht phases for WGe₂ compound and D8₁ (tetragonal, space group I4/mcm), D8_m (tetragonal space group I4/mcm) strukturbericht phases for W₅Ge₃ compound. The structural parameters, formation enthalpies, phonon dispersion curves, elastic constants, mechanical modulus, anisotropic factors, thermal conductivities, and electronic structures have been investigated using generalised gradient approximation within in the plane wave pseudopotential density functional theory. The calculated lattice constants are in a good agreement with the experimental data. The considered phases for WGe₂ and W₅Ge₃ compounds have a metallic character. The results indicated that all phases for compounds are both mechanically stable and dynamically stable except for W₅Ge₃-D8₁. The anisotropy in some mechanical modulus has been investigated using several elastic anisotropy indexes and directional dependence of compressibility, Young’s moduli, shear moduli, and Poisson’s ratio.

MXenes, particularly Hf₂C and Zr₂C monolayers, exhibit exceptional electronic and magnetic properties, making them promising candidates for advanced applications. In this study, the effects of Co and Mn doping on Hf₂C and Zr₂C are investigated using first‐principles calculations. The revPBE exchange‐correlation functional is identified as yielding the lowest energy configurations. Molecular dynamics simulations confirm the structural stability of the doped systems, with no signs of phase transitions or instabilities. Doping significantly alters the electronic band structures and magnetic properties. Co doped Hf₂C displays a bandgap, making it suitable for infrared detectors and low‐temperature sensor applications, while Mn doping lead to a significant enhancement of the net magnetic moments relative to the pure monolayers. Applying an external electric field results in significant changes in the magnetic moment, particularly in Co doped Hf₂C and Zr₂C monolayers, highlighting their strong sensitivity to electric‐field‐induced perturbations and suggesting potential utility in orbitronic applications. These findings highlight the versatility of doped MXene monolayers, paving the way for their use in spintronic devices, detectors, and sensors.