Symmetry-resolved surface-derived electronic structure of MoS2(0 0 0 1)

Abstract

We find a wave vector dependence of the band symmetries for MoS2(0 0 0 1) in angle-resolved photoemission. The band structures are found to be significantly different for states of even and odd reflection parities, despite the absence of true mirror plane symmetry away from , the Brillouin zone center, along the line to the point, at the Brillouin zone edge. Our measurements agree with density functional theory (DFT) calculations for each band symmetry, with the notable exception of the Mo contributions to the valence band structure of MoS2(0 0 0 1). The band structure is indicative of strong S 3p and Mo 4d hybridization. In particular, the top of the valence band is predominantly composed of Mo derived states near , whereas near Mo as well as Mo 4dxy dominate. In contrast, the bottom of the valence band is dominated by Mo 5s and S 3pz contributions.