The Computed lattice constants (a), cell volume (V), formation energy(ΔEf), final enthalpy Etotal (GaGeX3), and energy gap (Eg) of GaGeX3 (X = Cl, Br, and I).
Compound | a (Å) | V (Å3) | ΔEf (eV per atom) | E total (GaGeX3) (eV) | E g (eV) (PBE) | E g (eV) (HSE06) |
---|---|---|---|---|---|---|
GaGeCl3 | 5.220 | 142.277 | −3.434 | −5.9568 × 103 | 0.779 | 1.632 |
GaGeBr3 | 5.482 | 164.729 | −3.106 | −6.0788 × 103 | 0.462 | 1.284 |
GaGeI3 | 5.854 | 200.568 | −2.750 | −7.0753 × 103 | 0.330 | 1.140 |