Table 1 Calculated lattice constant (a and b), layer spacing (d), S-M and Se-M chemical band length(dS-M, dSe-M), total thickness (t) and electronic band gap (Eg) using different exchange correlation functionals for monolayer Janus Se-In-Ga-S and SInGaS.
Monolayer Janus | a (Å) | b (Å) | dS-M (Å) | dSe-M (Å) | t (Å) | EgPBE (eV) | EgHSE06 (eV) |
|---|---|---|---|---|---|---|---|
Se-In-Ga-S | 3.82 | 3.82 | 2.42 | 2.62 | 5.03 | 1.29 | 2.14 |
S-In-Ga-Se | 3.84 | 3.84 | 2.52 | 2.50 | 5.00 | 1.74 | 2.61 |
