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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 \(\left (E_{\mathrm {g}}^{\text {HSE}}\right)\)

From: Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation

 

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

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