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. 2024 Mar 25;14(14):9805–9818. doi: 10.1039/d4ra00224e

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) V3) 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