Half-metallic properties of transition metals adsorbed on WS2 monolayer: A first-principles study

Abstract

Abstract Given the various applications of half-metals in the spintronics devises, we studied the structural, electronic and magnetic properties of transition-metal (TM) (Cr, Mn, Fe, Co, Ni, and Cu) adatoms on WS2 monolayer by performing first-principles calculations. Based on the adsorption energy, TM atoms prefer to occupy the TW site, above the W atoms, for all the cases. The results indicate that systems of Cr, Mn, Fe, and Co adsorbed on WS2 monolayer are magnetic, while in Ni and Cu atoms adsorbed don’t have any magnetic properties. The TM atoms are adsorbed chemically to the WS2 layer. The obtained values of the total magnetic moment vary from 4 μB to 1 μB in case of Cr to Co adsorption, respectively, which agree with the Slater-Pauling rule. Based on the magnetic moment of 0.00 μB, non-magnetic states are realized for Ni and Cu adsorption. More importantly, the high spin polarization of 100% at the Fermi level is achieved in the Cr, Mn, Fe and Co adsorption, which implies the potential for application in spintronic devices.