Bandstructures of Boron-Interstitial Clusters

The bandstructures of defects with the energies shifted so E_v = 0 eV (all neutral in charge and 64 atom supercells). Red bands are full, green empty and purple indicate a half filled level:

(a) bulk Si; (b) B_i^X (C_1h); (c) B_s-Si_i (C_3v); (d) B_sB_i^S; (e) <0 0 1> B dimer; (f) B₂I₃^Y (96 atom supercell); (g) B₂I₃^r.

The bandstructures of defects without any alignment of the highest fully occupied energy level (i.e. the energies are unshifted). E_v is given in each case (all neutral in charge and 64 atom supercells). The shift in E_f is an indication of the shift in the background potential for each supercell. Again red bands are full, green empty and purple indicate a half filled level:

(a) bulk Si; (b) B_i^X (C_1h); (c) B_s-Si_i (C_3v); (d) B_sB_i^S; (e) <0 0 1> B dimer; (f) B₂I₃^Y (96 atom supercell); (g) B₂I₃^r.