Tunable magnetic and electronic properties of the Cr-based MXene (Cr2C) with functional groups and doping

Abstract The effects of different functional groups and dopants on the magnetic interaction and electronic properties of the two-dimensional transition metal carbide, Cr2C, were investigated by using first-principles calculations. We predict that the two-dimensional transition metal carbide Cr2C is a potentially controllable magnetic material. The introduction of surface functional groups as chemical dopants during the synthesis process would have large effects on the electronic properties and magnetic interactions of the Cr2C based materials. The different functional groups were found to have great influence on the electronic structure of Cr2CX2 (X = O, F, OH), including the transition from the metallic state to insulating state. While Cr2CO2 is metallic, Cr2CX2 (X = F, OH) are semiconducting. We studied the electronic and magnetic properties of Cr2CX2 (X = F, OH) and found that the electron or hole doping and N-doping only changed the electronic properties and did not change the magnetic properties, while the metal-doping could both change the electronic properties and magnetic properties of the system, which would have potential applications in nanoelectronic devices.