V2O5 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B5

Crystal System

Rectangular

Lattice Constant a (Å)

3.541

Lattice Constant b (Å)

11.497

Space Group

Pmmn

Formation Energy (eV/f.u.)

-15.8328

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

88.681

40.970

0.000

yy

40.970

51.948

0.000

zz

0.000

0.000

20.869

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017740

-0.013991

0.000000

yy

-0.013991

0.030285

0.000000

zz

0.000000

0.000000

0.047918

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-V2O5_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.020

64.144

1.943

Shear Modulus (N/m)

13.157

20.869

1.586

Poisson’s Ratio

0.390

0.789

2.024

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.642

49.895

1.943

Shear Modulus (N/m)

17.771

16.139

1.586

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.1527

Band Gap (HSE, eV)

3.6902

Ionization Energy (HSE, eV)

-9.945

Electron Affinity (HSE, eV)

-6.255

Effective Mass of Electron Max. (m0)

130.064

Effective Mass of Electron Min. (m0)

-0.163

Effective Mass of Hole Max. (m0)

51.800

Effective Mass of Hole Min. (m0)

1.822

Location of Valence Band Maximum

[0.285714, 0.285714]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-V2O5_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-V2O5_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_O-V2O5_Pmmn.png ../_images/BAND_PDOS_V-V2O5_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-V2O5_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-V2O5_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-V2O5_Pmmn.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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