Spin-orbit–induced spin splittings in polar transition metal dichalcogenide monolayers
KAUST, PSE Division - Thuwal 23955-6900, Kingdom of Saudi Arabia
Received: 2 February 2013
Accepted: 15 May 2013
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 Γ-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.
PACS: 73.22.-f – Electronic structure of nanoscale materials and related systems / 75.70.Tj – Spin-orbit effects
© EPLA, 2013