Modulation of electronic and magnetic properties of MoX2 (X = S and Se) monolayer via mono- and co-transition metal dopants: Spin density functional theory

Abstract

Abstract Using the spin density functional theory with Hubbard term (DFT + U) to account for exchange and correlation electronic effect, we study the electronic and magnetic properties of transition metal mono- and co-doped MoX2 (X = S and Se) monolayers. The electronic structures and magnetic properties of these monolayers are effectively modulated by the embedded transition metal atoms. The formation of the magnetism is caused by the double exchange mechanism, namely p-d and d-d hybridization. V, Cr and Co are the most energetically preferable substitutional dopants for these monolayers because of the lowest formation energies. Mn, Fe and Co doped-MoX2 (X = S and Se) and (Mo, Co, Co) Se2 monolayers are reflected as the half-metal behaviour with a perfect (100%) spin polarization at the Fermi level. Finally, the doped transition-metal dichalcogenide monolayers exhibiting the half metallic properties are hopefully proposed for the benefit of two-dimensional spintronic devices.