Electronic Structure of Host Lattices for Intercalation Compounds: SnS2, SnSe2, ZrS2, and TaS2

Abstract

A theoretical study is presented on the electronic structure of some two-dimensional metal chalcogenides that are of great interest as host lattices for the intercalation of metallocenes. The periodic Hartree−Fock calculations with a posteriori correction for the correlation energy were carried out for the layer structures of SnS2, SnSe2, ZrS2, and TaS2. The band dispersion diagrams, density of states plots, and electron density maps are reported. The crystal structures were optimized, and the interlayer interaction energies and the energy gained upon reduction of the host lattices in the model ionic intercalation compound Li(MX2)4 were calculated. Comparison of the reduction energies with the oxidation energies of the metallocene molecules suggests that guest-to-host electron transfer is important in determining the stability of the intercalation compounds.