First-Principles Study of the Ferromagnetic Properties of Cr2CO2 and Cr2NO2 MXenes

Massive attention has been paid to MXenes due to their intriguing properties and potential diverse applications. Extensive studies using first-principles calculations on the electronic structures of MXenes Cr2CO2 and Cr2NO2 were performed in this paper. Based on the accurate Heyd-Scuseria-Ernzerhof (HSE) calculations, Cr2CO2 is clarified to be a ferromagnetic semiconductor; meanwhile, Cr2NO2 is a half-metallic material, which is consistent with previous results. In particular, by analyzing the contribution of the orbitals to the band structures and density of states, the basic mechanism of ferromagnetism was analyzed in detail. Our theoretical work might promote the spintronics study and application of Cr-contained MXenes.