Li2S4W - P-42m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Square

Lattice Constant a (Å)

5.880

Lattice Constant b (Å)

5.880

Space Group

P-42m

Formation Energy (eV/f.u.)

-5.0740

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

23.058

1.073

0.000

yy

1.073

23.058

0.000

zz

0.000

0.000

1.136

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.043463

-0.002023

0.000000

yy

-0.002023

0.043463

0.000000

zz

0.000000

0.000000

0.880282

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Li2S4W_P-42m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

4.153

23.008

5.540

Shear Modulus (N/m)

1.136

10.992

9.676

Poisson’s Ratio

0.047

0.828

17.791

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

12.066

12.066

5.540

Shear Modulus (N/m)

6.064

2.059

9.676

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.2906

Band Gap (HSE, eV)

3.1774

Ionization Energy (HSE, eV)

-7.294

Electron Affinity (HSE, eV)

-4.117

Effective Mass of Electron Max. (m0)

13.280

Effective Mass of Electron Min. (m0)

0.938

Effective Mass of Hole Max. (m0)

1.594

Effective Mass of Hole Min. (m0)

0.736

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Li2S4W_P-42m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Li2S4W_P-42m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Li-Li2S4W_P-42m.png ../_images/BAND_PDOS_S-Li2S4W_P-42m.png ../_images/BAND_PDOS_W-Li2S4W_P-42m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Li2S4W_P-42m.png

4. Optical Spectrums (HSE)

../_images/Optical-Li2S4W_P-42m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Li2S4W_P-42m.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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