MoO2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

2.827

Lattice Constant b (Å)

2.827

Space Group

P-6m2

Formation Energy (eV/f.u.)

-5.5299

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

236.139

84.560

0.000

yy

84.560

236.139

0.000

zz

0.000

0.000

75.789

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.004858

-0.001740

0.000000

yy

-0.001740

0.004858

0.000000

zz

0.000000

0.000000

0.013195

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoO2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

205.858

205.859

1.000

Shear Modulus (N/m)

75.789

75.790

1.000

Poisson’s Ratio

0.358

0.358

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

160.350

160.350

1.000

Shear Modulus (N/m)

75.789

75.789

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8968

Band Gap (HSE, eV)

1.4476

Ionization Energy (HSE, eV)

-7.413

Electron Affinity (HSE, eV)

-5.962

Effective Mass of Electron Max. (m0)

112.689

Effective Mass of Electron Min. (m0)

-2.407

Effective Mass of Hole Max. (m0)

1.270

Effective Mass of Hole Min. (m0)

0.798

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-MoO2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoO2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoO2_P-6m2.png ../_images/BAND_PDOS_O-MoO2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MoO2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-MoO2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoO2_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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