Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Abstract

In order to understand the electronic structure of the incommensurate misfit layer compound we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components and hypothetical SnS with a similar structure as in . The calculations show that the electronic structure is approximately a superposition of the electronic structures of the two components and SnS, with a small charge transfer from the SnS layer to the layer. The interlayer bonding between SnS and is dominated by covalent interactions. X-ray and ultraviolet photoelectron spectra of the valence bands are in good agreement with the band structure calculation.