Investigating the structural, electrical and magnetic properties of MoS2 doped with Co

In this paper, the structural and electronic properties of MoS2 and MoS2 compounds doped with cobalt in two nonmagnetic and magnetic states are investigated in the framework of the density functional theory with the Espresso quantum computing code in two exchange approximations of the generalized slope correlation and the local density of the constant charge type. The lattice constants were calculated and compared and were consistent with the results. The band structure and density of states for the MoS2 compound showed semiconducting properties. The band structure and density of states for the cobalt-doped MoS2 compound in the non-magnetic state showed metallic properties. The band structure and density of states for the cobalt-doped MoS2 composite in the magnetic state with cobalt showed weak ferromagnetism and metallic nature. The density of partial states for the composition of MoS2 shows the role of d orbital of molybdenum atom and p orbital of sulfur atom, and for MoS2 doped with cobalt, it shows the role of d orbital of cobalt atom, d orbital of molybdenum atom and p orbital of sulfur atom, which is consistent with the results of others. To compare the structural properties of the two structures, the MoS2 compound changes from the hexagonal structure to the tetragonal structure after doping with cobalt. The results are consistent with previous works.