VPO5 - P4/n

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC5

Crystal System

Square

Lattice Constant a (Å)

6.215

Lattice Constant b (Å)

6.215

Space Group

P4/n

Formation Energy (eV/f.u.)

-15.6943

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

101.324

42.602

0.000

yy

42.602

101.324

0.000

zz

0.000

0.000

29.719

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011989

-0.005041

0.000000

yy

-0.005041

0.011989

0.000000

zz

0.000000

0.000000

0.033649

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-VPO5_P4^n.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

83.412

84.132

1.009

Shear Modulus (N/m)

29.361

29.719

1.012

Poisson’s Ratio

0.415

0.420

1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

71.963

71.963

1.009

Shear Modulus (N/m)

29.540

29.539

1.012

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5947

Band Gap (HSE, eV)

3.1738

Ionization Energy (HSE, eV)

-8.920

Electron Affinity (HSE, eV)

-5.750

Effective Mass of Electron Max. (m0)

3.771

Effective Mass of Electron Min. (m0)

3.565

Effective Mass of Hole Max. (m0)

1.140

Effective Mass of Hole Min. (m0)

0.560

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-VPO5_P4^n.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-VPO5_P4^n.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_O-VPO5_P4^n.png ../_images/BAND_PDOS_P-VPO5_P4^n.png ../_images/BAND_PDOS_V-VPO5_P4^n.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-VPO5_P4^n.png

4. Optical Spectrums (HSE)

../_images/Optical-VPO5_P4^n.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-VPO5_P4^n.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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