Abstract:The electronic and optical properties of single-layer (SL) tungsten disulfide (WS2) in the presence of substitutional Holmium impurities (HoW) are studied. Although Ho is much larger than W, density functional theory (DFT) including spin-orbit coupling is used to show that Ho:SL WS2 is stable. The magnetic moment of the Ho impurity is found to be 4.75µB using spin-dependent DFT. The optical selection rules identified in the optical spectrum match exactly the optical selection rules derived by means of group th… Show more
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