Fig. 6: Electronic properties and charge densities of Co and Pd SMACs.
From: Coherently confined single-metal-atom chains in 2D semiconductors
a, d Electronic band structures of the Co (a) and Pd (d) SMACs embedded in MoS2. The band structures are projected onto SMACs and surrounding atoms. The grey lines represent the total contribution from the TM atoms and the adjacent MoS2 hexagonal ring (unshaded regions marked in Supplementary Fig. 15a). Red lines represent the contribution of spin-up states from TM atoms and adjacent bonded S atoms (red box marked in Supplementary Fig. 15a), while the black lines represent contribution of spin-down states. The weight character of bands is thickness encoded. b, e Spin-polarized DOS of the Co (b) and Pd (e) SMACs embedded in MoS2. The grey lines represent the total DOS from the unshaded regions marked in Supplementary Fig. 15a. The red lines represent DOS of spin-up states from Co and Pd d orbits, while black lines represent DOS of spin-down states. The Fermi levels (EF) are set as 0 eV and highlighted by the black dashed line. c, f The planar-averaged charge density difference profiles between pristine and Co (c) or Pd (f) SMAC-containing MoS2 monolayers along the z-direction. Insets show isosurface plots (0.00015 e/Å3) of the corresponding real-space charge density distributions. The charge accumulation and depletion regions are colored yellow and blue, respectively.
