Abstract
In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (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 code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like 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 reported. The energy band structure of MTiS2 compound has been found overlapping energy bands 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 form its overlapped band structure.
Highlights
We have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA)
Spin up and spin down natures are reported from the band structure data and density of states (DOS) data of the aforementioned materials
Metallic nature of FeTiS2 material is found more than MnTiS2 and CrTiS2 compounds
Summary
Sharma et al [6] have reported transport properties and electronic structure of intercalated compounds CrTiS2 by employing full potential linearized augmented plane wave (LAPW) with local orbitals (LO) method, in the outline of DFT with Generalized Gradient Approximations (GGA) [15] under Wien2K code [16] environment. They have constrained their studies up to band structure, density of states (DOS), charge density and specific heat calculations only.
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