Electron energy loss spectra of sulfur in HgX2S4 (X = Al, Ga, In): A comparative theoretical study

By means of density functional theory based electronic structure calculations and energy loss near edge structure (ELNES) analysis, the present study calculates and describes the sulfur K and L2,3 edge spectra of mercury-based defective chalcopyrites (HgAl2S4 and HgGa2S4) and of its spinel structure (HgIn2S4), and compares with those of cadmium thiogallate (CdGa2S4) and the existing experimental spectra. The substitution of gallium by aluminium changes the sulfur K and L2,3 edge ELNES, decreasing the relative spectral intensities and shifting the main peaks to higher energies. The covalency power and the bond length play the considerable roles in the overall dispersions of the edge spectra. (c) 2023 Elsevier B.V. All rights reserved.

Automated summary

Using density functional theory and ELNES analysis, this study calculates and describes the sulfur K and L2,3 edge spectra of mercury-based defective chalcopyrites and its spinel structure, and compares with existing experimental spectra. Substituting gallium with aluminium alters the sulfur edge ELNES, reducing relative spectral intensities and shifting main peaks to higher energies. Covalency power and bond length contribute significantly to the dispersion of the edge spectra.