Electronic and magnetic properties of 3d transition metal doped MoSe2 monolayer

Chemical doping represents one of the most effective methods to modulate promising performance of materials for practical applications. Here, the atomic structures and electronic properties of 3d transition metal Mn, Fe, Co, and Ni incorporated MoSe2 monolayer have been systematically investigated by using density functional theory calculations. Structural analyses indicate that all doped systems almost maintain the original structure-type of MoSe2 in spite of a slight lattice distortion. Formation energies elucidate that they are more preferred under Serich conditions than Mo-rich conditions, and Mn incorporation is the most thermodynamically favorable under either condition. Electronic transport property is enhanced via introducing flat impurity bands within the band gap. A semimetal behavior is realized in Fe-doped case. In particular, pronounced magnetic characters are induced by Mn, Fe, Co, Ni impurity with a total magnetic moment of 1.074 mu(B), 1.963 mu(B), 2.760 mu(B), 1.765 mu(B), respectively. Our findings suggest that transition metal doping is an effective strategy for future design of MoSe2-based target technological applications.