WCu2S4 - P-42m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Square

Lattice Constant a (Å)

5.393

Lattice Constant b (Å)

5.393

Space Group

P-42m

Formation Energy (eV/f.u.)

-1.3690

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

55.301

4.596

0.000

yy

4.596

55.301

0.000

zz

0.000

0.000

9.382

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018209

-0.001513

0.000000

yy

-0.001513

0.018209

0.000000

zz

0.000000

0.000000

0.106587

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-WCu2S4_P-42m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.576

54.919

1.922

Shear Modulus (N/m)

9.382

25.353

2.702

Poisson’s Ratio

0.083

0.523

6.292

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

29.949

29.949

1.922

Shear Modulus (N/m)

17.367

13.696

2.702

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.6161

Band Gap (HSE, eV)

2.5340

Ionization Energy (HSE, eV)

-6.396

Electron Affinity (HSE, eV)

-3.872

Effective Mass of Electron Max. (m0)

6.331

Effective Mass of Electron Min. (m0)

6.208

Effective Mass of Hole Max. (m0)

204.278

Effective Mass of Hole Min. (m0)

4.360

Location of Valence Band Maximum

[0.478261, 0.478261]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-WCu2S4_P-42m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-WCu2S4_P-42m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cu-WCu2S4_P-42m.png ../_images/BAND_PDOS_S-WCu2S4_P-42m.png ../_images/BAND_PDOS_W-WCu2S4_P-42m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-WCu2S4_P-42m.png

4. Optical Spectrums (HSE)

../_images/Optical-WCu2S4_P-42m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-WCu2S4_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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