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. Keywords: Density Functional Theory (DFT), Generalized Gradient Approximation (GGA), Quantum ESPRESSO code, Intercalated compound.