Figure 6
From: Polysilyne chains bridged with beryllium lead to flat 2D Dirac materials
Electronic band structure along high symmetry lines (left), the projected density of states (center), and the Brillouin zone (BZ) (right), for Be-bridged polysilyne chain 1a. The zero energy corresponds to the Fermi level. Isosurfaces for the molecular orbitals in the unit cell that contribute to the red part of the electronic band dispersion are inserted into the band structure. Inset shows the magnification of the band structure near X′ point along Γ–X′ line. An equi-energy surface at − 0.286 eV, where a van Hove singularity is located, is overlaid on the BZ (orange solid lines) with the nesting vector connecting two parallel parts (dark orange arrow). Lattice vectors in the 2D BZ are represented by (a*, b*). The rhombus unit cell of real-space 2D crystal is superimposed at Γ point in the BZ (black solid line).
