First-principles study of monolayer Co adsorption on monolayer MoS2

Functionalization of two-dimensional materials by using the magnetic proximity effect could be utilized for spin injection and detection in spintronic devices. Here we study the adsorption of a monolayer of cobalt on monolayer MoS2 using first-principles calculations and the LDA+U method. The preferred adsorption site is on top of Mo for small U and on top of S for U > 4 eV. The value of U calculated using the linear response method is 4.2 eV, and therefore Co is predicted to adsorb on top of S. The ground state is found to be antiferromagnetic.