Electronic Structure of Titanium Dichalcogenides TiX2 (X = S, Se, Te)

Abstract

The electronic structure and the chemical bond in titanium dichalcogenides TiX 2 (X = S, Se, Te), which are promising electrode materials for lithium batteries, are studied experimentally and theoretically. It is found that the X-ray photoelectron spectra of the valence bands and the core levels of titanium and its X-ray L 2, 3 absorption spectra demonstrate a change in the ionic and covalent components of the chemical bond in these compounds. The densities of states in these compounds are calculated by the full-potential augmented-plane-wave method, and multiplet calculations of the X-ray L 2, 3 absorption spectra of titanium are performed. It is shown that, in the row TiS 2-TiSe 2-TiTe2, the covalence increases, the ionicity of the chemical bond decreases, and the effect of the crystal field of a ligand is weakened. © Pleiades Publishing, Inc., 2012.