Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations

Abstract

We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of states of the host material is studied in order to better understand the cause of the superconductivity that was recently observed in these structures. We find that charge transfer from the copper atoms to the metal dichalcogenide host layers causes a gradual reduction in the number of holes in the otherwise semi-metallic pristine TiSe2, thus suppressing the charge density wave transition at low temperatures, and a corresponding increase in the density of states at the Fermi level. These effects are probably what drive the superconducting transition in the intercalated systems.

8 pages, 6 figures

References in corpus (5)

• Evidence for an excitonic insulator phase in 1T-TiSe${}_2$
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Semimetal to semimetal charge density wave transition in 1T-TiSe${}_2$
• Evolution of the Electronic Structure of 1T-CuxTiSe2
• Varying Cu-Ti hybridization near the Fermi energy in Cu${}_x$TiSe${}_2$: Results from supercell calculations

Cited by in corpus (2)

• Spontaneous exciton condensation in 1T-TiSe2: a BCS-like approach
• Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene