. 2019 Aug 15;9(44):25336–25344. doi: 10.1039/c9ra05419g

Theoretical in-plane constant a, buckling parameter Δ (Å), PBE bandgap E^PBE_g, HSE06 bandgap E^HSE_g (eV), SHG coefficients χ⁽²⁾_xxy(0), χ⁽²⁾_zxx(0) and χ⁽²⁾_zzz(0) (pm V⁻¹) of buckling ZnS monolayer.

Materials	a	Δ	E ^PBE	E ^HSE	χ ⁽²⁾ (0)	χ ⁽²⁾ (0)	χ ⁽²⁾ (0)
R₁-ZnS	3.837	0.024	2.63	3.90	34.22	−1.52	−1.00
R₂-ZnS	3.798	0.035	2.74	4.01	31.08	−2.22	−1.47
R₃-ZnS	3.760	0.279	2.77	4.00	29.14	−17.16	−11.70
R₄-ZnS	3.721	0.351	2.79	3.98	28.08	−21.90	−15.56
R₅-ZnS	3.682	0.450	2.71	3.81	25.76	−26.61	−20.44

Theoretical in-plane constant a, buckling parameter Δ (Å), PBE bandgap EPBEg, HSE06 bandgap EHSEg (eV), SHG coefficients χ(2)xxy(0), χ(2)zxx(0) and χ(2)zzz(0) (pm V−1) of buckling ZnS monolayer.