The structural and electronic parameters of H2-Ga(In)Bi with vacancy defects; lattice constant (l); bond length (d) marked in the structure of Fig. 3; binding energy (Eb); formation energy (Eform); bandgap (Egap), M refers to metallic.
| System | GaBi | InBi | ||||
|---|---|---|---|---|---|---|
| Defects | BiGa | GaBi | Ga↔Bi | BiIn | InBi | In↔Bi |
| E b (eV per atom) | 3.268 | 3.222 | 3.250 | 3.138 | 3.072 | 3.109 |
| E form (eV) | 0.25 | 1.27 | 0.39 | −0.007 | 1.62 | 0.58 |
| E gap (eV) | 0.20 | M | 0.29 | M | M | 0.30 |
| l (Å) | 18.41 | 18.08 | 18.32 | 19.71 | 19.40 | 19.60 |
| d (Å) | a = 3.14, b = 2.76 | a = 2.53, b = 2.84 | a = 2.93, b = 2.47, c = 3.06 | a = 3.14, b = 2.95 | a = 2.91, b = 3.00 | a = 3.14, b = 2.80, c = 3.07 |