Computational studies on the structural, electronic and optical properties of M2CT2 (M=Y, Sc and T=F, Cl) MXene monolayer

Abstract In this study, the electronic and optical properties of 2D M2CT2 (M=Y, Sc and T=F, Cl) MXene monolayer, a recent family of two dimensional materials with an extensive potential applications owing to their outstanding properties, are investigated using a set of density functional theory (DFT) calculations. It is found that 2D Sc2CF2, Sc2CCl2, Y2CF2, and Y2CCl2 are semiconductors with indirect bandgaps of about 1.06, 1.31, 0.98, and 0.69 eV, respectively. The real and imaginary parts of the dielectric function were calculated to investigate the optical properties of these structures. It is observed that the maximum peak of imaginary part of the dielectric function shows red shift for Sc2CF2, Y2CF2, and Y2CCl2 relative to Sc2CCl2, more strongly red shifted for Y2CCl2. Furthermore, the studied materials show high absorption in the visible and ultraviolet regions. The obtained results may find the application in designing the opto-electronic devices.