Figure 2
(a), (b), and (c) show the geometric structures of the freestanding lightly-buckled silicene (FLBS), the freestanding distorted silicene (FDS) and the
silicene, respectively. (d) Brillouin zones (BZ) corresponding to the unit cells drawn by the larger red and smaller blue rhombuses in (a) through (c). The red (blue) hexagon represents the BZ for the red (blue) rhombus drawn in (a) through (c). The black hexagon indicates the BZ of the
unit cell of Ag(111). (e), (f) and (g) show the band structures of FLBS, FDS and
silicene, respectively. The
point of the blue BZ is matched with the
point of the red BZ in the extended zone scheme, and thus the Dirac cone of FLBS appears at the
point. The color bar in (g) shows the relative contribution of Si
orbital for each band. The red (blue) shows a higher (lower) contribution. The blue bands are basically derived from the substrate Ag. The cross sections of the total charge distribution along the black dotted line in (a) and (b) are shown for (h) FLBS and (i) FDS. The black (gray) region represents a higher (lower) electron density. The cross section of the differential charge distribution (DCD) is shown for (j) the
silicene. The black dotted circles represent Si and Ag atoms. The region where the electron density increases (decreases) is colored red (blue). The figures (e)–(j) are rendered by VESTA [
33].
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