WSe2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.325

Lattice Constant b (Å)

3.325

Space Group

P-6m2

Formation Energy (eV/f.u.)

-0.8465

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

114.893

22.248

0.000

yy

22.248

114.893

0.000

zz

0.000

0.000

46.322

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009043

-0.001751

0.000000

yy

-0.001751

0.009043

0.000000

zz

0.000000

0.000000

0.021588

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-WSe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

110.584

110.585

1.000

Shear Modulus (N/m)

46.322

46.322

1.000

Poisson’s Ratio

0.194

0.194

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.570

68.570

1.000

Shear Modulus (N/m)

46.322

46.322

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.5377

Band Gap (HSE, eV)

1.9965

Ionization Energy (HSE, eV)

-5.490

Electron Affinity (HSE, eV)

-3.446

Effective Mass of Electron Max. (m0)

0.380

Effective Mass of Electron Min. (m0)

0.349

Effective Mass of Hole Max. (m0)

0.527

Effective Mass of Hole Min. (m0)

0.439

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-WSe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-WSe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_W-WSe2_P-6m2.png ../_images/BAND_PDOS_Se-WSe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-WSe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-WSe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-WSe2_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.

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