Valley selectivity of soft x-ray excitations of core electrons in two-dimensional transition metal dichalcogenides

Abstract

Optical properties of semiconducting monolayer transition metal dichalcogenides have received a lot of attention in recent years, following the discovery of the valley selective optical population of either K+ or K- valleys at the direct band gap, depending on the polarization of the incoming light. We use group theoretical selection rules, as well as ab initio DFT calculations, to investigate whether this valley selectivity effect is also present in x-ray optical transitions from the flat core level of the transition metal atom to the valence and conduction band K valleys. Valley selectivity is predicted for s, p1/2, and p3/2 edges in transitions to and from the valence band edges with circularly polarized radiation. Possible novel applications to the diagnostics of valleytronic properties and intervalley dynamics are investigated and the feasibility of ultrafast pump-probe and Kerr rotations experiments with suitable soft-x-ray free-electron laser sources is discussed.