Engineering the Electronic and Magnetic Properties of Sc2CF2 MXene Material through Vacancy Doping and Lattice Straining

MXenes is a new group of two-dimensional materials via etching of the ‘A’ element from MAX phases. Depending on the functional group, MXenes can be semiconductors or metals. In this paper, first-principles calculations have been performed to investigate the effects of single vacancy defects on a semiconducting MXene, Sc2CF2 monolayer. The theoretical results show that V-Sc can induce magnetism in the host monolayer, while V-C and V-F result in n-type conductivity. For V-Sc doped Sc2CF2, tensile strains enhance the total magnetic moment which remains constant with applied compressive strains. As a result, by manipulating the fabrication parameters, the magnetic and conductive properties of Sc2CF2 can be tuned without the need of chemical doping.