09. Prediction of a 2-D dilute magnetic semiconductor

Long-range ferromagnetic ordering in manganese-doped two-dimensional dichalcogenides.
R. Mishra, W. Zhou, S. J. Pennycook, S. T. Pantelides, J.-C. Idrobo, Phys. Rev. B 88, 144409 (2013).

We report an investigation of long-range ferromagnetic (FM) ordering in Mn-doped MoS2, MoSe2, MoTe2, and WS2 for Mn concentration less than 5% using density functional theory calculations. The long-range ferromagnetism of Mn spins is mediated by an antiferromagnetic (AFM) exchange between the localized Mn d states and the delocalized p states of the S, Se, and Te atoms. In contrast, transition metals like Fe, Co, and Ni show a FM exchange with the S, Se, and Te atoms, which results in a very weak FM (even slightly AFM) coupling for transition-metal defects with large separations. The Mn substitution at Mo or W sites is energetically favorable, thus making the Mn-doped dichalcogenides promising candidates for two-dimensional dilute magnetic semiconductors.