WTe2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.560

Lattice Constant b (Å)

3.560

Space Group

P-6m2

Formation Energy (eV/f.u.)

0.5727

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

87.274

15.290

0.000

yy

15.290

87.274

0.000

zz

0.000

0.000

35.992

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011821

-0.002071

0.000000

yy

-0.002071

0.011821

0.000000

zz

0.000000

0.000000

0.027784

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-WTe2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

84.595

84.595

1.000

Shear Modulus (N/m)

35.992

35.992

1.000

Poisson’s Ratio

0.175

0.175

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

51.282

51.282

1.000

Shear Modulus (N/m)

35.992

35.992

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.0554

Band Gap (HSE, eV)

1.4645

Ionization Energy (HSE, eV)

-4.963

Electron Affinity (HSE, eV)

-3.451

Effective Mass of Electron Max. (m0)

0.368

Effective Mass of Electron Min. (m0)

0.321

Effective Mass of Hole Max. (m0)

0.507

Effective Mass of Hole Min. (m0)

0.433

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-WTe2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-WTe2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_W-WTe2_P-6m2.png ../_images/BAND_PDOS_Te-WTe2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-WTe2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-WTe2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-WTe2_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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