PbO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.421

Lattice Constant b (Å)

5.926

Space Group

P2

Formation Energy (eV/f.u.)

-1.9925

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

86.732

32.708

0.000

yy

32.708

86.111

0.000

zz

0.000

0.000

26.745

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013457

-0.005112

0.000000

yy

-0.005112

0.013554

0.000000

zz

0.000000

0.000000

0.037390

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PbO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

73.747

74.308

1.008

Shear Modulus (N/m)

26.745

26.856

1.004

Poisson’s Ratio

0.377

0.381

1.009

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.565

59.564

1.008

Shear Modulus (N/m)

26.801

26.801

1.004

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.2362

Band Gap (HSE, eV)

2.3084

Ionization Energy (HSE, eV)

-9.285

Electron Affinity (HSE, eV)

-6.976

Effective Mass of Electron Max. (m0)

6.765

Effective Mass of Electron Min. (m0)

0.718

Effective Mass of Hole Max. (m0)

31.683

Effective Mass of Hole Min. (m0)

4.881

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-PbO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PbO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pb-PbO2_P2_1^m.png ../_images/BAND_PDOS_O-PbO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PbO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PbO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PbO2_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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