Table 1 Calculated results for all types of layered A2MZ4 derivatives.

From: Large sliding regulation in van der waals layered nonlinear optical ternary chalcogenides

Category

Formula

AA-stacked P phase (\({\rm{P}}\bar{4}2{\rm{m}}\))

AB-stacked I phase (\({\rm{I}}\bar{4}2{\rm{m}}\))

Lattice parameter a (Å)

Lattice parameter c= Layer distance h (Å)

Band gap (HSE06) Eg (eV)

\({\chi }_{123}^{(2)}\) (pm·V−1)

Lattice parameter a (Å)

Lattice parameter c (Å)/ Layer distance h (Å)

Band gap (HSE06) Eg (eV)

\({\chi }_{123}^{(2)}\) (pm·V−1)

Type-I

Cu2MoS4

5.55

5.16

1.75

41.00

5.57

9.92/4.96

1.82

76.42

Cu2WS4

5.59

5.18

2.16

25.19

5.61

9.93/4.97

2.36

42.88

Ag2MoS4

5.86

5.21

1.41

45.02

5.92

9.67/4.84

1.55

88.67

Ag2WS4

5.93

5.25

1.92

26.74

5.99

9.61/4.81

2.13

45.76

Cu2MoSe4

5.68

5.45

1.33

60.89

5.69

10.50/5.25

1.40

130.36

Cu2WSe4

5.71

5.49

1.68

36.15

5.73

10.57/5.29

1.89

70.24

Ag2MoSe4

5.97

5.48

1.12

58.07

6.01

10.27/5.14

1.29

152.40

Ag2WSe4

6.02

5.53

1.52

35.40

6.07

10.29/5.15

1.68

83.76

Type-II

Cd2SiS4

6.41

4.70

2.96

−2.70

6.42

8.50/4.25

3.21

0.52

Cd2GeS4

6.45

4.62

2.94

−2.35

6.44

8.48/4.24

3.17

1.21

Hg2SiS4

6.32

4.61

1.48

−47.43

6.30

8.77/4.39

2.00

−34.06

Hg2GeS4

6.35

4.55

1.45

−49.00

6.33

8.74/4.37

1.97

−34.57

Cd2SiSe4

6.66

4.88

2.36

−8.87

6.66

9.03/4.52

2.76

−2.38

Cd2GeSe4

6.68

4.81

2.26

−8.68

6.68

9.00/4.50

2.65

−0.23

Hg2SiSe4

6.57

4.79

0.90

−191.14

6.53

9.28/4.64

1.70

−67.97

Hg2GeSe4

6.59

4.74

0.79

−285.66

6.56

9.24/4.62

1.67

−67.53

Type-III

Al2ZnS4

5.47

5.06

3.19

−3.85

5.46

10.16/5.08

3.24

−3.52

Al2CdS4

5.64

4.83

2.44

−7.52

5.63

9.81/4.91

2.53

−8.54

Al2HgS4

5.51

5.01

2.60

−0.37

5.50

10.14/5.07

2.68

−0.30

Ga2ZnS4

5.59

5.03

1.92

−37.26

5.58

10.12/5.06

1.99

−33.77

Ga2CdS4

5.74

4.84

1.39

−82.17

5.73

9.84/4.92

1.44

−64.16

Ga2HgS4

5.66

4.95

1.46

−81.59

5.64

10.03/5.02

1.45

−61.25

In2ZnS4

5.75

4.89

2.60

−7.59

5.74

9.81/4.91

2.64

−6.29

In2CdS4

5.91

4.67

2.05

−13.68

5.89

9.51/4.76

2.10

−11.62

In2HgS4

5.78

4.86

2.25

−3.54

5.76

9.87/4.94

2.24

−2.02

Al2ZnSe4

5.65

5.51

2.56

−10.42

5.64

11.02/5.51

2.61

−10.15

Al2CdSe4

5.80

5.31

2.02

−21.18

5.79

10.70/5.35

2.06

−23.19

Al2HgSe4

6.68

5.44

2.12

−3.81

5.66

10.93/5.47

2.11

−6.12

Ga2ZnSe4

5.76

5.41

1.43

−95.18

5.75

10.84/5.42

1.50

−74.20

Ga2CdSe4

5.90

5.24

1.09

−213.36

5.87

10.60/5.30

1.07

−148.60

Ga2HgSe4

5.82

5.31

0.95

−288.02

5.80

10.71/5.36

0.91

−164.73

In2ZnSe4

5.91

5.34

2.20

−19.25

5.89

10.69/5.35

2.26

−15.23

In2CdSe4

6.04

5.16

1.83

−32.76

6.01

10.47/5.24

1.84

−28.38

In2HgSe4

5.91

5.30

1.87

−9.04

5.89

10.71/5.36

1.81

−9.15

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