Tuning the Electronic and Optical Properties of Sc2CF2MXene Monolayer Using Biaxial Strain

The family of two-dimensional (2D) transition-metal carbides and nitrides, known as MXenes, has attracted substantial attention in science and technology. The electronic structure, optical properties, and bandgap tuning under compressive and tensile strain (CTS) of 2D Sc(2)CF(2)are investigated herein using density functional theory calculations. The results reveal that the bandgap of 2D Sc(2)CF(2)can be tuned by applying CTS. The covalent bonding between the atoms become stronger under compressive strain. To investigate the optical properties, the absorption spectrum and percentage reflectivity of these structures along thexandzdirections are calculated using the real and imaginary parts of the dielectric function. Upon applying 2%, 4%, and 6% compressive strain, the number of absorption peaks increases in the visible region along thexdirection. These tunable electronic and optical properties of semiconducting 2D Sc(2)CF(2)make it a candidate for the design of optoelectronic devices and in nanodevice applications.