Theoretical Understanding of Mechanical and Thermal Performance of Mo ₂ Ti‐Based Nitride and Carbonitride MXenes

ABSTRACT MXenes are a new class of 2D transition metal carbides, nitrides, and carbonitrides, which have attracted attention due to their tunable properties for specific applications. Double transition metal MXenes introduces a chemically asymmetric metal sublattice, unlocking electronic and bonding configurations inaccessible in conventional single transition metal MXenes. However, the fundamental structure–property relationships governing double transition metal nitride and carbonitride remain largely unexplored. In this study, density functional theory was employed to investigate the mechanical and thermal properties of pristine and terminated Mo 2 Ti‐based nitride and carbonitride. Mechanical properties are obtained using the strain‐energy method, while thermal behavior is assessed based on their phonon spectra. Through the comparison with the reported properties of corresponding carbides, these results establish a comprehensive picture of the ligand‐mediated bonding interactions and charge redistribution as the key mechanism behind the electronic, mechanical, and thermal properties of double transition metal MXenes.