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

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.

Mapping the Identity of Transition Metal Doping and Surface Passivation in Indium Phosphide with Theoretical Calculation

“…Besides, we have calculated the energy band structure with spin-polarized calculation of with spin-up and spin-down bands. In Figure g–i, the high amplitudes of spin-up and spin-down bands for Mn 3d near the Fermi level reflect that the magnetic performance of the system is highly related to the electronic contribution of the Mn atom . Notably, the obvious asymmetry of α-spin and β-spin densities of states of P and Mn around the Fermi level can demonstrate that the doping of Mn provokes changes of the overall magnetic properties.…”

“…In Figure 8g−i, the high amplitudes of spin-up and spindown bands for Mn 3d near the Fermi level reflect that the magnetic performance of the system is highly related to the electronic contribution of the Mn atom. 36 Notably, the obvious asymmetry of α-spin and β-spin densities of states of P and Mn around the Fermi level can demonstrate that the doping of Mn provokes changes of the overall magnetic properties. It seems that the ZnS shell facilitates the electron localization, which presents as stronger Mn−P bonds with stable energy.…”