Fig. 5

The electronic band structures of a penta-siligraphene P-Si₂C₄ and its lithiated states b P-LiSi₂C₄, c P-Li₂Si₂C₄, and d P-Li₄Si₂C₄ calculated from HSE06. The Fermi level is selected to be 0 eV. The numbers from 10 to 14 in a and d denote the number of the band, while the band numbers 13 and 14 are highlighted with red and blue colors, respectively. The labeling of bands is conformed to the VASP code, in which band labeling is referenced to the valence and conduction bands and the core electrons are not included in the labeling