WS2 - P-6m2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.189

Lattice Constant b (Å)

3.189

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.5830

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

143.195

31.527

0.000

yy

31.527

143.195

0.000

zz

0.000

0.000

55.834

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007339

-0.001616

0.000000

yy

-0.001616

0.007339

0.000000

zz

0.000000

0.000000

0.017910

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-WS2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

136.254

136.254

1.000

Shear Modulus (N/m)

55.834

55.834

1.000

Poisson’s Ratio

0.220

0.220

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

87.361

87.361

1.000

Shear Modulus (N/m)

55.834

55.834

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.8093

Band Gap (HSE, eV)

2.2961

Ionization Energy (HSE, eV)

-6.106

Electron Affinity (HSE, eV)

-3.760

Effective Mass of Electron Max. (m0)

0.342

Effective Mass of Electron Min. (m0)

0.318

Effective Mass of Hole Max. (m0)

0.487

Effective Mass of Hole Min. (m0)

0.414

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-WS2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-WS2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_W-WS2_P-6m2.png ../_images/BAND_PDOS_S-WS2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-WS2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-WS2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-WS2_P-6m2.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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.