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

Using first-principles density functional theory, we investigated the electronic and optical properties of monolayer multilayer nanosheets molybdenum carbon fluoride (Mo 2 CF ), a two-dimensional (2D) transition-metal carbide MXene. The indirect band gap Mo semiconductor can be engineered by controlling number layers where energy changes from 0.278 eV for to 0.249 trilayer nanosheet. decrease in is due interlayer coupling, which splits bands according layers. behaves as metal with an anomalous dispersion high conductivity at incident photon energies 0.68–2.19, 3.49–6.68 7.30–8.31 eV. It has relatively low reflectivity absorbing over broad range about 0.429 (2890), 0.387 (3204) 0.345 (3594 nm) monolayer, bilayer nanosheets, respectively, achieving peak absorption vacuum ultraviolet region 7.9 (157 nm). likewise tuned varying unique behavior its along ability control enhances potential 2D various applications fields electronics storage.