Unusual thermo-mechanical properties of the Janus Mo 2 ScC 2 OH MXene monolayer.

In this study, we investigated the structural, electronic, mechanical, dynamical, and thermal properties of the Janus MoScCOH MXene monolayer using calculations based on density functional theory. The results showed that Janus MoScCOH is metallic and mechanically stable. We found that MoScCOH has high Poisson's ratio. Phonon dispersion calculations revealed that there are no imaginary frequencies, suggesting that the Janus MoScCOH monolayer is dynamically stable. Debye temperature, Grüneisen parameters, thermodynamic properties, and lattice thermal conductivity have also been calculated. The results revealed that MoScCOH has high negative Grüneisen parameters, indicating that it could be a negative thermal expansion material. Additionally, we noted that the Janus MoScCOH monolayer exhibits a relatively low lattice thermal conductivity, with a notable contribution from the ZA mode.