Strain Engineering of Sc2CBr2 MXene Monolayer by First Principle Approach

Abstract

In this present work, using first-principle approach, we have simulated the structural, electronic, and optical properties of a Sc2CBr2 MXene monolayer. Here Sc2C MXene is functionalized with a Br atom. It has a hexagonal unit cell. The phonon dispersion curve ensures the kinetic stability of Sc2CBr2 monolayer structure. The generalized gradient approximation with projected augmented wave type pseudopotential is used to compute the electronic band structure, which indicates the semiconducting nature of monolayer with an indirect band gap of 0.71 eV. The bi-axial strain is applied on the monolayer and impact of tensile and compressive strain on above mentioned properties has been studied. The optical properties of the Sc2CBr2 monolayer confirm its applications in optoelectronic devices, especially UV absorbers, as the absorption peak and a minor absorption are found in the UV and visible regions respectively for the applied strain.