Charge transfer in misfit layered compounds

• Published in: Surface science 2003-06, Vol.532, p.705-710
• Main Authors: Brandt, J., Kipp, L., Skibowski, M., Krasovskii, E.E., Schattke, W., Spiecker, E., Dieker, C., Jäger, W.
• Format: Article
• Language: English
• Subjects: Ab initio quantum chemical methods and calculations; Angle resolved photoemission; Density functional calculations; Scanning transmission electron microscopy (STEM); Sulphides
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(03)00165-1

In order to understand binding mechanisms and the resulting stability of misfit layered compounds, the valence bands of (PbS) 1.18TiS 2 and (PbS) 1.18(TiS 2) 2 were mapped along the ΓM(AL) direction in reciprocal space parallel to the surface. The results were compared to the experimental and the theoretical band structure of pure TiS 2. The changes in the electronic structure were analyzed with regard to the effects that are known to occur in intercalated transition metal dichalcogenides and that can directly be attributed to a charge transfer from the intercalated species to the host material. The theoretical determination of the densities of states for the pure TiS 2 and the misfit layered compound (PbS) 1.18TiS 2 confirms a charge transfer.