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.
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