Controlled electronic and magnetic properties of WSe2 monolayers by doping transition-metal atoms

We perform first-principles calculation to investigate the structure, electronic, and magnetic properties of WSe2 monolayers by doping transition-metal atoms. The polarized charges mainly arise from the localized 3d electrons of TM atoms for TM-doped WSe2 monolayer. And the magnetic moment of Sc-doped WSe2 monolayer is 2.380μB, which is the largest one. The smallest magnetic moment is 0.803μB at the case of Cu-doped WSe2 monolayer. But the Cr and V-doped WSe2 are nonmagnetic. Depending on the species of transition-metal(TM) atoms, the doped WSe2 monolayers can be a semiconductor, metal or half-metal, respectively. The Sc and Zn-doped system show half-metallic feature. The finding of the magnetic effect here is technologically important to the fabrication of spin devices on WSe2 nanostructures, which allows us to go beyond the current scope limited to the spin devices within BN-based and graphene nanostructures.