Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene

Abstract

Using first-principles density functional theory, the electronic and optical properties of monolayer and multilayer nanosheets of molybdenum carbon fluoride (Mo2CF2), a two-dimensional (2D) transition-metal carbide MXene, were investigated. The unique behavior of its optical properties along with the ability to control its electronic and optical properties enhances the potential of 2D Mo2CF2 for various applications in the fields of electronics and energy storage.