Strong Metal-Sulfur Hybridization in the Conduction Band of the Quasi-One-Dimensional Transition-Metal Trichalcogenides: TiS3and ZrS3

Simeon J. Gilbert, Hemian Yi, Tula Paudel, Alexey Lipatov, Andrew J. Yost, Alexander Sinitskii, Evgeny Y. Tsymbal, Jose Avila, Maria C. Asensio, Peter A. Dowben

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The elemental contributions to the conduction bands of the transition-metal trichalcogenides TiS3and ZrS3were examined using X-ray absorption spectroscopy, at the Ti and S 2p edges and the Zr 3p edges. A comparative study of these two compounds shows that the bottom of the conduction band, for both TiS3and ZrS3, is comprised mainly of hybridized transition metal-sulfur orbitals, either Ti 3d and S 3p orbitals or Zr 4d and S 3p orbitals. Density functional theory and experiment both indicate that the bottom of the conduction band, in the case of TiS3, has the Ti 3d weight. Although weak, experiment indicates that the S-weighted contribution to the conduction band minimum for ZrS3is greater than in the case of TiS3. For ZrS3, theory, however, indicates that the conduction band is dominated by hybridization of the Zr 4d and S 3p orbitals, including in the vicinity of the bottom of the conduction band.

Original languageEnglish (US)
Pages (from-to)17647-17655
Number of pages9
JournalJournal of Physical Chemistry C
Volume126
Issue number41
DOIs
StatePublished - Oct 20 2022

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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