MoO3 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.685

Lattice Constant b (Å)

3.889

Space Group

P2

Formation Energy (eV/f.u.)

-7.7095

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

145.777

23.976

0.000

yy

23.976

108.247

0.000

zz

0.000

0.000

44.437

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007119

-0.001577

0.000000

yy

-0.001577

0.009587

0.000000

zz

0.000000

0.000000

0.022504

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MoO3_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

104.272

140.466

1.347

Shear Modulus (N/m)

44.437

50.352

1.133

Poisson’s Ratio

0.164

0.254

1.543

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

75.494

73.785

1.347

Shear Modulus (N/m)

47.977

47.210

1.133

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.7982

Band Gap (HSE, eV)

3.2667

Ionization Energy (HSE, eV)

-9.629

Electron Affinity (HSE, eV)

-6.603

Effective Mass of Electron Max. (m0)

12.347

Effective Mass of Electron Min. (m0)

2.083

Effective Mass of Hole Max. (m0)

4.271

Effective Mass of Hole Min. (m0)

1.046

Location of Valence Band Maximum

[0.428571, 0.428571]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-MoO3_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MoO3_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mo-MoO3_P2_1^m.png ../_images/BAND_PDOS_O-MoO3_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MoO3_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-MoO3_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MoO3_P2_1^m.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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