Symmetry-resolved surface-derived electronic structure of MoS2(0001)
Abbreviated Journal Title
J. Phys.-Condes. Matter
MoS2; band structure; band symmetry; photoemission symmetry selection; rules; DFT; AUGMENTED-WAVE METHOD; BAND-STRUCTURE; PHOTOEMISSION SPECTROSCOPY; ENERGY-BANDS; MOS2; DICHALCOGENIDES; POLARIZATION; 2H-MOS2; Physics, Condensed Matter
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 (Gamma) over bar, the Brillouin zone center, along the line to the (K) over bar 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 4d(x2-y2) 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 4d(3z2-r2) derived states near (Gamma) over bar, whereas near (K) over bar Mo 4d(x2-y2) as well as Mo 4d(xy) dominate. In contrast, the bottom of the valence band is dominated by Mo 5s and S 3p(z) contributions.
Journal of Physics-Condensed Matter
"Symmetry-resolved surface-derived electronic structure of MoS2(0001)" (2014). Faculty Bibliography 2010s. 5587.