Structural and Magnetic Behavior of MoS2 on Doping of Transition Metals: a DFT Study

Owing to attractive properties of 2D transition metal dichalcogenides (TMDCs), MX2 has obtained much attention. Therefore, using first principles calculations, investigations have been carried out on structural, half, and full metallic behavior and their impact on magnetic properties of transition metals (TMs), such as Cr, Mn, Co, Ni, and Cu, doped MoS2. Two supercells (3 × 3 × 1 and 2 × 2 × 1) were designed and the same element was doped in both supercells to observe the effect of dopant on electronic, structural, and magnetic behavior of the host material. After the Cr, Mn, and Ni doping, a slight band gap was observed as compared to the pure material. However, Co shows the half metallic behavior in 3 × 3 × 1 supercell but it shows the metallic behavior after doping in 2 × 2 × 1 supercell. On the other hand, the doping of Cu determined the metallic behavior in both the selected supercells. Electronic behavior in terms of total density of states (TDOS) and partial density of states (PDOS) and how orbitals are participating in band formation are discussed in detail. From TDOS and band diagrams, it was found that, except Cr, all other doped elements induce magnetic moments in nonmagnetic MoS2. Our calculated results would give the detailed information on magnetic behavior of TMs doped MoS2 and their impact for application in efficient electronic and spintronic devices.