ELECTRONIC AND MAGNETIC PROPERTIES OF MONOLAYER WS2 DOPED WITH MnXm (m = 0, 3, 6; = N, O, F)

The structural, electronic and magnetic properties of monolayer WS 2 doped with single Mn atom, MnX 3 and MnX 6 clusters ( X = N , O and F ) are investigated using first principles approach. Monolayer WS 2 doped with single Mn atom displays a spin gapless semiconducting character. WS 2 embedded with MnX 3 and MnX 6 presents rich electronic and magnetic properties. For example, monolayer WS 2 incorporated with MnF 3 exhibits a half-metallic nature. The substitutions of impurities introduce magnetism except MnN 3 . The calculation results demonstrate that monolayer WS 2 is a promising material for spintronic device when doped with MnX m .