The structure, electronic, magnetic and optical properties of the Mn doped and Mn-X (XÂ =Â F, Cl, Br, I and At) co-doped monolayer WS2: A first-principles study

The total density of states (DOS) (black) and partial DOS projected onto doped atoms Mn-3d (blue) and X-p (magenta) as well as their nearest-neighbor W-5d (green) and S-3p (orange) orbitals for the pure, Mn doped and Mn-X (X = F, Cl, Br, I and At) co-doped monolayer WS2 systems. The positive and negative values represent the spin-up and spin-down channels, respectively. The Fermi level EF is set at zero energy and indicated by vertical red lines.264