Theoretical exploration on the vibrational and mechanical properties of M3C2/M3C2T2 MXenes

Abstract MXenes have attracted intensive attention in chemistry and material science for their special structures and properties. In order to understand the basic physical properties of the M 3 C 2 /M 3 C 2 T 2 (MSc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; TF, O, OH) MXenes, first‐principles calculations are carried out to investigate the structural, vibrational, and mechanical properties in this work. Both the metal atoms and surface groups can significantly influence the configurations or mechanical behaviors of the MXenes. The dehydrogenation tendency is calculated to evaluate the possible forms of the M 3 C 2 (OH) 2 toward M 3 C 2 O 2 . The work functions of MXenes functionalized by different groups are compared, and the lower work functions for the OH functionalized ones, which can be as low as 1.358 eV for the Sc 3 C 2 (OH) 2 , suggest potential good performance in electron emission. In addition, the stability, mechanical properties, and the Raman and infrared (IR) activity modes of the MXenes are reported. Generally, functionalized MXenes would present smaller lattice parameters, lower free energies, and stronger mechanical strength compared to their counterparts. The data obtained may provide important theoretical ground for the investigations of the applications of MXenes.