Structural stability and electronic structure of Cr substituted MoS2: An ab-initio study

Using first principle calculations, we studied the structural stability and electronic structure of Cr substituted MoS2. Different configurations corresponding to the substitution of two Cr atoms in a supercell of 96 atoms in the system are considered in our study. Our studies showed that the band gap of the system is preserved even when the system is substituted with two Cr atoms at the Mo positions in the supercell. The substituted system is found to be non-magnetic as the Cr atoms do not show any magnetic moment. We have evaluated the atom and orbital projected density of states of the system and the Cr d-states are found to lie at the bottom of the conduction band.