Electronic structure of intercalated metal disulfides (Ag1/3TiS2 and Fe1/3TiS2) studied by XPS and theoretical calculations

Hervé Martinez (1) , S.F. Matar , C. Auriel , Michel Loudet (1) , G. Pfister-Guillouzo

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The effect of metal intercalation (silver and iron) into 1T-CdI2-type TiS2 layered crystals, expressed as MxTiS2, has been studied by X-ray photoelectron spectroscopy (XPS) and self-consistent electronic calculations (augmented sphere wave method). The spectra are found to depend strongly on the guest metals, and we have shown how the XPS valence bands are modified by the 'host-guest' interactions by using calculated densities of states. In the first approximation, the chemical shift of the core peaks are correlated with Mulliken population analysis.

Mots clés: Approximation theory; Augmented sphere wave method; Band structure; Calculated densities of states; Chemical shift; Core peaks; Crystal structure; Density (specific gravity); Intercalated metal disulfides; Intercalation; Intercalation compounds; iron; Mulliken population analysis; Silver; Titanium silicide; Transition metals; Valence bands; XPS; X ray photoelectron spectroscopy

Domaines: Chimie; Matériaux

Hervé Martinez, S.F. Matar, C. Auriel, Michel Loudet, G. Pfister-Guillouzo. Electronic structure of intercalated metal disulfides (Ag1/3TiS2 and Fe1/3TiS2) studied by XPS and theoretical calculations. Journal of Alloys and Compounds, 1996, 245 (1-2), pp.30--39. ⟨hal-01503996⟩