Calculated lattice constant (a Å), interlayer distance (D Å), binding energy (Eb meV Å−2), band gap (Eg eV), band nature and band alignment of the γ-GeSe/Ga2SSe heterostructure.
| a | D | E b | E g | Band nature | Band alignment | ||
|---|---|---|---|---|---|---|---|
| Monolayers | γ-GeSe | 3.74 | — | — | 0.57 | Indirect | — |
| Ga2SSe | 3.72 | — | — | 2.07 | Indirect | — | |
| γ-GeSe/SGa2Se | S1 | 3.72 | 3.06 | −15.75 | 0.78 | Indirect | Type-II |
| S2 | 3.72 | 3.0 | −16.21 | 0.78 | Indirect | Type-II | |
| S3 | 3.72 | 3.63 | −10.67 | 0.78 | Indirect | Type-II | |
| S4 | 3.72 | 3.65 | −10.51 | 0.78 | Indirect | Type-II | |
| S5 | 3.72 | 3.02 | −15.90 | 0.78 | Indirect | Type-II | |
| S6 | 3.72 | 3.0 | −15.66 | 0.78 | Indirect | Type-II | |
| γ-GeSe/SeGa2S | S1 | 3.72 | 3.09 | −17.10 | 0.77 | Indirect | Type-I |
| S2 | 3.72 | 3.06 | −16.99 | 0.77 | Indirect | Type-I | |
| S3 | 3.72 | 3.03 | −16.85 | 0.77 | Indirect | Type-I | |
| S4 | 3.72 | 3.67 | −11.58 | 0.77 | Indirect | Type-I | |
| S5 | 3.72 | 3.65 | −11.66 | 0.77 | Indirect | Type-I | |
| S6 | 3.72 | 3.02 | −17.29 | 0.77 | Indirect | Type-I | |