AI Article Synopsis
- The study focused on the properties of monolayer transition metal carbides (MCs) such as V, Nb, and Ta, revealing that they are metallic with interesting Dirac points in their electronic band structures, indicating potential for applications in Dirac physics.
- Analysis of phonon spectra demonstrated that these monolayers are dynamically stable, with increasing mass leading to a wider energy gap between specific optical phonon modes.
- The research further explored various thermodynamic properties and elastic characteristics, concluding that materials like TaC exhibit exceptional stiffness, with TaC showing the highest peak strength among the studied monolayers.
Article Abstract
Based on first-principles calculations and theoretical analysis, we investigated various properties of pristine monolayer MC (M = V, Nb, Ta). Firstly, we optimized the structures of monolayer MC and computed the corresponding electronic band structures, the results show that they are metallic. And there exists Dirac points in the band structure, which make them may being potential candidates for investigating Dirac-physics-based applications. Secondly, we analyzed the phonon spectra combining with the corresponding projected phonon density of states of monolayer MC. The results indicate that the three monolayers MC are dynamically stable. The large energy gap between the optical phonon ZO and ZO' mode gets wider with the mass of translation metal increasing. Thirdly, the related thermodynamic properties, such as the Raman (E , A ), infrared active (E , A ) mode, Debye temperature, sound speed, temperature-dependent heat capacity, entropy, free energy and lattice thermal conductivity were also investigated. Finally, the planar elastic stiffness coefficients and other derived elastic properties of monolayer MC were determined. We find that the Y value of NbC and TaC is larger than that of monolayer TiC (130 N m). By using the uniaxial tensile, we obtained the stress-strain properties of monolayer MC. The monolayer TaC has the strongest peak strength in the direction of armchair. Its maximum stress is 83GP at ε = 0.19. Thus, those MXene materials can be considered as extremely stiff 2D materials.
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| http://dx.doi.org/10.1088/1361-648X/ab2847 | DOI Listing |
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