Table 2. Electronic Properties of the Modeled Systemsa.
| structures | HOMO(eV) | LUMO (eV) | Eg (eV) | IP (eV) | EA (eV) | EFL (eV) | η (eV) | σ (eV) | ω (eV) | χ (eV) |
|---|---|---|---|---|---|---|---|---|---|---|
| Ga12As12 | –7.899 | –2.379 | 5.519 | –7.899 | –2.379 | –5.139 | –2.759 | –0.362 | –36.448 | 5.139 |
| FenGa12As12 | –4.865 | –0.817 | 5.682 | –4.865 | 0.817 | –2.024 | –2.841 | –0.352 | –5.822 | 2.024 |
| ClenGa12As12 | –4.976 | –0.882 | 5.858 | –4.976 | 0.882 | –2.048 | –2.929 | –0.341 | –6.135 | 2.047 |
| BrenGa12As12 | –4.9963 | –0.8395 | 5.836 | –4.996 | 0.839 | –2.078 | –2.918 | –0.342 | –6.302 | 2.078 |
| Dic@Ga12As12 | –7.902 | –2.368 | 5.534 | –7.902 | –2.368 | –5.135 | –2.767 | –0.361 | –36.479 | 5.135 |
| Dic@FenGa12As12 | –5.034 | –0.653 | 5.686 | –5.034 | 0.653 | –2.190 | –2.843 | –0.352 | –6.821 | 2.190 |
| Dic@ClenGa12As12 | –4.618 | –0.130 | 4.488 | –4.618 | –0.130 | –2.374 | –2.244 | –0.446 | –6.325 | 2.374 |
| Dic@BrenGa12As12 | –4.444 | –0.067 | 4.376 | –4.444 | –0.067 | –2.255 | –2.188 | –0.457 | –5.566 | 2.255 |
a
Energy gap (ΔE, [eV]), ionization potential (IP, [eV]), electron affinity (EA, [eV]), chemical hardness (η, [eV]), chemical softness (μ, [eV]) chemical potential (μ, [eV]), electrophilicity (ω, [eV]), and electronegativity (χ, [eV]).