Tuning the magnetic properties of the monolayer MoSe2 by nonmetal doping: First-principles study

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The magnetic properties of nonmetal (NM) doped (H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br or I) monolayer MoSe2 were investigated by first principle calculations. We have found that NM dopants with odd number of valence electrons can induce magnetism; on the contrary, NM dopants with even number of valence electrons cannot induce magnetism. More importantly, half metallic property has been found for H-, B-, F-, Cl-, Br- and I-doped MoSe2, characterized with 100% spin-polarization around the Fermi level. This work has important guidance for the realization of spin devices on monolayer MoSe2.