Study of Structural and Electronic Properties of TMDC Compounds: A DFT Approach

Abstract

The structural and electronic properties of transition metal dichalcogenides compounds (TMDC) like TiS₂ and FeTiS₂ are studied in the current paper using density functional theory (DFT). The generalized gradient approximation (GGA) with ultra-soft pseudopotential is used under the Quantum ESPRESSO package. From the theoretical data, it is noted the TiS₂ material is a semiconductor in nature with a small indirect band gap. On the other hand, in the doped intercalated compound FeTiS₂, which exhibits a metallic nature, the energy bands overlap within the Fermi region.  Consequently, FeTiS₂ is a ferromagnetic material with spin-up and spin-down characteristics, as also observed from the band structure data.