First-principles study on properties of magnetic and optical of Mn-O co-doped MoS2 monolayer

Abstract:

The electronic structure, magnetic properties and optical properties of the O, Mn single doped and Mn-O co-doped MoS2 monolayer systems are calculated based on the first-principles spin-polarization density functional theory. For Mn and Mn-O doped, the MoS2 monolayer system evolve from a completely symmetric band structures in spin-up and spin-down channels to a half-metal (HM) ferromagnet with completely (100%) spin polarization. their magnetic moments are 1 μB and 1.08 μB, mainly concentrated on the doped Mn atoms. while the spin-down channel remains semiconducting character but with a smaller spin-down gap of 1.613 and 0.396 eV due to appearance of the impurity bands. Meanwhile, in the low energy region (0~2.5 eV), it’s dielectric constant, refractive index and absorption coefficient are significantly enhanced compared with the undoped and O-doped MoS2 system, red shift phenomenon appear after Mn-O co-doped.