Table 1 The calculated ground-state properties of the monolayers and their heterostructures: lattice parameters of primitive unit cell a and b, bond lengths, interlayer distances (dil), interlayer binding energy Eb (per unit area), and bandgaps calculated within vdW-DFT/PBE \(\left (E_{\mathrm {g}}^{\text {PBE}}\right)\) and vdW-DFT/HSE06 \(\left (E_{\mathrm {g}}^{\text {HSE}}\right)\)
a=b | d Ga−Te | d Ga−Ga | d C−C(1)/C(2) | d C−N | d il | E b | \(E_{\mathrm {g}}^{\text {PBE}}\) | \(E_{\mathrm {g}}^{\text {HSE}}\) | |
---|---|---|---|---|---|---|---|---|---|
(Å) | (Å) | (Å) | (Å) | (Å) | (Å) | (meV/Å2) | (eV) | (eV) | |
GaTe | 4.14 | 2.71 | 2.47 | 1.47/1.43 | 1.43 | 2.13 | |||
C2N | 8.32 | 1.46/1.42 | 1.34 | 1.65 | 2.44 | ||||
α-stacking | 8.26 | 2.69 | 2.43 | 1.46/1.42 | 1.33 | 3.70 | − 15.06 | 0.70 | 1.42 |
β-stacking | 8.26 | 2.69 | 2.43 | 1.46/1.42 | 1.33 | 3.71 | − 14.97 | 0.68 | 1.42 |
γ-stacking | 8.26 | 2.70 | 2.42 | 1.46/1.42 | 1.33 | 3.50 | − 15.80 | 0.60 | 1.38 |