Revealing structural, mechanical, and electronic properties of M4C3 (M = Sc, Ti, Zr, Mo, Hf, and W) MXene monolayers based on…

Two-dimensional transition metal carbides and nitrides, known as MXenes, have recently attracted particular attention because of their different properties and promising applications. Herein, we report a computational study of the structural, mechanical, and electronic properties of MXene, M4C3 (M = Sc, Ti, Zr, Mo, Hf, and W) monolayers through density functional theory calculations using PBE, PBE+U, SCAN, and HSE06 functionals. We found that M4C3 (M = Sc, Mo, and W) MXenes are mechanically stable and elastically isotropic with comparable mechanical strength to graphene. Furthermore, all systems are structurally stable and show metallic behavior with group IV based MXenes showing magnetism in their ground states for all levels of approximations. Our results can thus provide a theoretical basis for the study and further development of applications based on MXenes.