GeO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

2.910

Lattice Constant b (Å)

5.040

Space Group

P2

Formation Energy (eV/f.u.)

-4.5017

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

163.182

47.270

0.000

yy

47.270

163.866

0.000

zz

0.000

0.000

58.385

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006687

-0.001929

0.000000

yy

-0.001929

0.006659

0.000000

zz

0.000000

0.000000

0.017128

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GeO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

149.546

150.345

1.005

Shear Modulus (N/m)

58.127

58.385

1.004

Poisson’s Ratio

0.287

0.290

1.009

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

105.397

105.396

1.005

Shear Modulus (N/m)

58.256

58.256

1.004

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5633

Band Gap (HSE, eV)

5.3528

Ionization Energy (HSE, eV)

-10.196

Electron Affinity (HSE, eV)

-4.844

Effective Mass of Electron Max. (m0)

4.977

Effective Mass of Electron Min. (m0)

0.613

Effective Mass of Hole Max. (m0)

2.425

Effective Mass of Hole Min. (m0)

1.556

Location of Valence Band Maximum

[0.411765, 0.411765]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-GeO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GeO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeO2_P2_1^m.png ../_images/BAND_PDOS_O-GeO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GeO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-GeO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeO2_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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