Tuning the magnetic properties of double transition-metal carbide CoMC (M = Ti, V, Cr, Mn, Fe, Ni) monolayers.

ABSTRACT

The intrinsic ferromagnetism of two-dimensional transition metal carbide Co2C is remarkable. However, its practical application in spintronic devices is encumbered by a low Curie temperature (TC). To surmount this constraint, double transition-metal carbide CoMC (M = Ti, V, Cr, Mn, Fe, Ni) monolayers are constructed with the aim of improving the magnetic properties and Curie temperature of Co2C. The magnetic properties of CoMC monolayers are comprehensively investigated by first-principles calculations and the effects of hole doping and biaxial strain on the magnetic properties of CoMC (M = V, Cr, Mn) monolayers are also studied. The ground states of CoTiC, CoMnC and CoNiC monolayers all favor ferromagnetic ordering, whereas the CoVC and CoCrC monolayers favor antiferromagnetic ordering and the CoFeC monolayer is non-magnetic. Excitedly, the CoMnC monolayer displays a high total magnetic moment of 4.024µB and a TC of 1366 K. Moreover, the control of hole doping can effectively improve the TC of CoVC, CoCrC, and CoMnC monolayers to 680, 1317, 3044 K, respectively. Finally, applying the in-plain biaxial strain, the CoVC monolayer can be transformed into a ferromagnetic semiconductor under a tensile strain of 6%. The TC values of CoVC, CoCrC, and CoMnC monolayers are tuned by biaxial strain to 440, 1334 and 2390 K, respectively. Their TC above room temperature demonstrates that these monolayers have potential applications in spintronic devices. These theoretical investigations provide valuable insights into guiding experimental synthesis endeavors.