WO2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

2.840

Lattice Constant b (Å)

2.840

Space Group

P-6m2

Formation Energy (eV/f.u.)

-4.8736

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

271.877

88.621

0.000

yy

88.621

271.877

0.000

zz

0.000

0.000

91.628

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.004115

-0.001341

0.000000

yy

-0.001341

0.004115

0.000000

zz

0.000000

0.000000

0.010914

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-WO2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

242.990

242.990

1.000

Shear Modulus (N/m)

91.628

91.628

1.000

Poisson’s Ratio

0.326

0.326

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

180.249

180.249

1.000

Shear Modulus (N/m)

91.628

91.628

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3772

Band Gap (HSE, eV)

1.9738

Ionization Energy (HSE, eV)

-7.057

Electron Affinity (HSE, eV)

-5.087

Effective Mass of Electron Max. (m0)

8.997

Effective Mass of Electron Min. (m0)

4.030

Effective Mass of Hole Max. (m0)

0.967

Effective Mass of Hole Min. (m0)

0.689

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-WO2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-WO2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_W-WO2_P-6m2.png ../_images/BAND_PDOS_O-WO2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-WO2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-WO2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-WO2_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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