University of Exeter

Bandstructures of

Boron-Interstitial Clusters

Shield


Aligned bandstructures

The bandstructures of defects with the energies shifted so Ev = 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) BiX (C1h); (c) Bs-Sii (C3v); (d) BsBiS; (e) <0 0 1> B dimer; (f) B2I3Y (96 atom supercell); (g) B2I3r.


Unaligned bandstructures

The bandstructures of defects without any alignment of the highest fully occupied energy level (i.e. the energies are unshifted). Ev is given in each case (all neutral in charge and 64 atom supercells). The shift in Ef 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) BiX (C1h); (c) Bs-Sii (C3v); (d) BsBiS; (e) <0 0 1> B dimer; (f) B2I3Y (96 atom supercell); (g) B2I3r.


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