Table 3 Layer-dependent direct and indirect quasiparticle band gaps (in eV) of MoSi2N4 calculated within the GW approximation.
Indirect gap Γ→K | Monolayer | Bilayer | Bulk |
---|---|---|---|
DFT-PBE | 1.79 | 1.77 | 1.70 |
GW | 2.82 | 2.67 | 2.41 |
GW correction | 1.03 | 0.90 | 0.71 |
Direct gap at K | |||
DFT-PBE | 2.03 | 2.09 | 2.10 |
GW | 3.13 | 2.94 | 2.71 |
GW correction | 1.10 | 0.85 | 0.61 |