Tuning the magnetic properties of nonmagnetic monolayer Mo2C by doping and adsorption

Abstract

For purpose of probing doping and adsorption induced ferromagnetism in nonmagnetic behavior of Mo2C monolayer, the electronic and magnetic properties of a transition metal atom (TM = V, Cr, Mn, Fe, Co, Ni) doped/adsorbed in/on Mo2C monolayer are researched by first principles methods. Firstly, both pristine and TM-doped/adsorbed in/on Mo2C monolayer show the metallic character. For Mn/Co-doped Mo2C monolayer, they present ferromagnetism with the total magnetic moments of 0.656 μB and 0.722 μB, which mainly come from the 3d electrons of Mn and Co sites. Moreover, the Cr/Mn/Fe/Co atom adsorption on Mo2C monolayer exhibit spin-polarized character. The exchange splitting in the d shell is discovered in Cr/Mn/Fe/Co-adsorbed onto monolayer Mo2C. Finally, the positive value of MAE for Co-doped and Cr/Mn/Co-adsorbed Mo2C systems indicates an out-of-plane easy axis, whereas the negative MAE value for Mn-doped Mo2C monolayer and Fe adsorption on Mo2C monolayer implies the easy axis in the surface.