Study of structural, electronic and magnetic properties of 2D WS2 monolayer

In this work, we used first principles calculations to extract the structural, electronic, as well as magnetic properties of monolayer WS2. The lattice constant of optimized structure is investigated and compared with other monolayers of transition metal dichalcogenide monolayer (TMD) family as a structural parameter while the monolayer’s band gap and conductivity is estimated as electronic parameters. The variation of conductivity with temperature at three diverse temperatures is studied. Also, the orbital magnetic moment is extracted to estimate the magnetic attribute of the WS2 monolayer. The non-magnetic nature of the WS2 ML is confirmed through both orbital magnetic moment and density of states (DOS). Later, the semiconducting nature is observed from the band structure and overlapping between the orbitals obtain from density of states (TDOS) is therefore dealt with.