Electronic structure of titanium dichalcogenides TiX{sub 2} (X = S, Se, Te)

• Published in: Journal of experimental and theoretical physics Vol. 114; no. 1
• Main Authors: Shkvarin, A. S., Yarmoshenko, Yu. M., Skorikov, N. A., Yablonskikh, M. V., Merentsov, A. I., Shkvarina, E. G., Titov, A. N.
• Format: Journal Article
• Language: English
• Published: United States 15-01-2012
• Subjects: ABSORPTION SPECTRA; CHEMICAL BONDS; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COVALENCE; CRYSTAL FIELD; ELECTRONIC STRUCTURE; ENERGY-LEVEL DENSITY; LIGANDS; POTENTIALS; TITANIUM SELENIDES; TITANIUM SULFIDES; TITANIUM TELLURIDES; VALENCE; WAVE PROPAGATION; X-RAY PHOTOELECTRON SPECTROSCOPY
• ISSN: 1063-7761; 1090-6509
• DOI: 10.1134/S1063776112010177

The electronic structure and the chemical bond in titanium dichalcogenides TiX{sub 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{sub 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{sub 2,3} absorption spectra of titanium are performed. It is shown that, in the row TiS{sub 2}-TiSe{sub 2}-TiTe{sub 2}, the covalence increases, the ionicity of the chemical bond decreases, and the effect of the crystal field of a ligand is weakened.