First-principles investigations of transition-metal doped bilayer WS2

Abstract

By performing first-principles calculations, we have studied the structural, electronic and magnetic properties of transition-metal (TM) (Mn, Fe, Co, Ni) doped bilayer WS₂ in both the AA and AB configurations. We have examined three probable interlayer doping positions, and found that the doped TM atoms prefer to stay below the S atoms. The TM atoms are covalently bound to the upper layer and lower layer S atoms with binding energies ranging from −0.74 to −1.72 eV for the AA configuration and from −0.69 to −1.80 eV for the AB configuration. Our calculations indicate that all the studied configurations are still semiconductors although the corresponding band gaps reduce a lot, except for the Fe-doped AA configuration which changes to a semi-metal with one spin state cross over at the Fermi level. Additional, our calculations indicate that Mn, Fe and Co-doping induces magnetism in both the AA and AB configurations. More importantly, a high spin polarization of 100% at the Fermi level is achieved in the Co-doped AA configuration and the Mn and Fe-doped AB configurations, which implies the potential for application in spintronic devices.