ZnIn2S4 - P2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Rectangular

Lattice Constant a (Å)

3.834

Lattice Constant b (Å)

6.642

Space Group

P2/m

Formation Energy (eV/f.u.)

-3.4893

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

122.286

42.285

0.000

yy

42.285

122.975

0.000

zz

0.000

0.000

39.972

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009281

-0.003191

0.000000

yy

-0.003191

0.009229

0.000000

zz

0.000000

0.000000

0.025018

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZnIn2S4_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

107.623

108.353

1.007

Shear Modulus (N/m)

39.972

40.172

1.005

Poisson’s Ratio

0.344

0.347

1.010

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

82.458

82.457

1.007

Shear Modulus (N/m)

40.072

40.072

1.005

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.8987

Band Gap (HSE, eV)

2.8500

Ionization Energy (HSE, eV)

-7.382

Electron Affinity (HSE, eV)

-4.531

Effective Mass of Electron Max. (m0)

0.393

Effective Mass of Electron Min. (m0)

0.297

Effective Mass of Hole Max. (m0)

2.127

Effective Mass of Hole Min. (m0)

0.442

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZnIn2S4_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_In-ZnIn2S4_P2^m.png ../_images/BAND_PDOS_S-ZnIn2S4_P2^m.png ../_images/BAND_PDOS_Zn-ZnIn2S4_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZnIn2S4_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZnIn2S4_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZnIn2S4_P2^m.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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