Angle-dependent x-ray sulfurK-emission bands and electronic structure ofSnS2andMoS2

Abstract

The angular dependence of polarized S $K$-emission bands of ${\mathrm{SnS}}_{2}$ and ${\mathrm{MoS}}_{2}$ was studied with the use of x-ray emission spectroscopy (XES). By application of the self-consistent pseudopotential method, the band structure, the local partial densities of states, and the x-ray bands were calculated. Good agreement between experiment and theory has been observed. The $s$,$p$,$d$ character and localization of valence electrons are identified, and the shape of spectra is fully explained. The particular role of $d$-like electrons in the Mo---S bond and the Mo $L{\ensuremath{\beta}}_{2}$-emission bands is discussed. The relations between core states, valence states, and polarization of radiation are analyzed. The results are compared with available XES, and x-ray and ultraviolet photoelectron spectroscopy measurements.