Janus Monolayers of Transition Metal Dichalcogenides: A DFT Study

Abstract

MXY (M = W, Mo; X, Y = S, Se, Te) Janus monolayers are noncentrosymmetric systems with strong spin–orbit coupling effects, giving rise to interesting physical phenomena. By using the full-potential linearized augmented plane-wave method (FP-LAPW), Daniel Olguín and co-workers study the electronic properties of the MoXY (X, Y = S, Se, Te) Janus monolayers (see article number 2100248). These Janus monolayers are found to present a spin polarization near the high symmetry Γ, K–, and K+ points of the valence band. Among the studied systems, MoSeTe and MoSSe present spin–valley polarization, Rashba spin-splitting, and a direct bandgap, representing an interesting atomically thin material that can be exploited in different applications such as spintronics, spin-orbitronics, and nanoelectronics.