Electronic structures of intercalation complexes of the layered compound 2H-TaS2

Abstract

A quantitative study of the electronic properties of layered compound 2H-TaS₂ and its Li, Pb and Sn intercalation complexes has been made. The authors report the self-consistent band structures obtained using the LMTO method. The results show that the rigid-band model is essentially correct for 2H-LiTaS₂ but is an oversimplification for the post-transition-metal intercalation compounds. Changes in the electronic structure upon intercalation are discussed. Electrical conduction in 2H-PbTaS₂ and SnTaS₂ is found to be largely due to the p valence electrons from the intercalant Pb (Sn) layers, and this is considered to be a possible explanation for the considerable increase in the superconducting transition temperature following intercalation. The results are also compared with the observed optical and transport properties and a broad agreement is found.