Janus Monolayers of Transition Metal Dichalcogenides: A DFT Study

A computational study is presented using a sequence of full‐potential linearized augmented plane‐wave method (FP‐LAPW) within the generalized gradient approximation as well as the on‐site hybrid functionals for the exchange–correlation energy to determine the structural and electronic properties of Janus transition metal dichalcogenide monolayers in MoXY (X, Y = S, Se, Te with X different from Y) configurations. The calculated electronic band structures of the studied Janus monolayers show a Rashba splitting around the Γ point and the Zeeman spin‐splitting at the K − and K + points. The findings suggest that these materials represent interesting 2D systems to develop different applications such as orbitronics.