Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M=Cr, Mn, Fe) by Density Functional Theory

In the present work, we have studied intercalated transition metal dichalcogenides (TMDC) compound MTiS₂ compound (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using First principle method in QUANTUM ESPRESSO computational package with an ultra-soft pseudopotential. A guest 3d transition metal M (Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound TiS₂. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are calculated. From the energy band structure of MTiS₂ compound has been overlapped energy band in the Fermi region. We conclude that the TiS₂  intercalated compound has a small band gap while the doped compound with guest 3d – atom has metallic behavior as shown from its overlapped band structure.