Вивчення структурних і електронних властивостей інтеркальованих перехідних металевих дихалкогенидних компаундів MTiS2 (M = Cr, Mn, Fe) за допомогою теорією функціональної щільності

Анотація

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.