Spin-orbit–induced spin splittings in polar transition metal dichalcogenide monolayers

The Rashba effect in quasi two-dimensional materials, such as noble metal surfaces and semiconductor heterostructures, has been investigated extensively, while interest in real two-dimensional systems has just emerged with the discovery of graphene. We present ab initio electronic structure, phonon, and molecular-dynamics calculations to study the structural stability and spin-orbit?induced spin splitting in the transition metal dichalcogenide monolayers MXY (M?=?Mo, W and X, Y?=?S, Se, Te). In contrast to the non-polar systems with X?=?Y, in the polar systems with X ? Y the Rashba splitting at the ?-point for the uppermost valence band is caused by the broken mirror symmetry. An enhancement of the splitting can be achieved by increasing the spin-orbit coupling and/or the potential gradient.