SiO2 - P6/mmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

5.309

Lattice Constant b (Å)

5.309

Space Group

P6/mmm

Formation Energy (eV/f.u.)

-8.3611

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

179.853

91.596

0.000

yy

91.596

179.853

0.000

zz

0.000

0.000

44.128

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007507

-0.003823

0.000000

yy

-0.003823

0.007507

0.000000

zz

0.000000

0.000000

0.022661

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SiO2_P6^mmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

133.204

133.205

1.000

Shear Modulus (N/m)

44.128

44.129

1.000

Poisson’s Ratio

0.509

0.509

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

135.725

135.725

1.000

Shear Modulus (N/m)

44.128

44.128

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

5.4810

Band Gap (HSE, eV)

7.2242

Ionization Energy (HSE, eV)

-9.391

Electron Affinity (HSE, eV)

-2.167

Effective Mass of Electron Max. (m0)

0.559

Effective Mass of Electron Min. (m0)

0.557

Effective Mass of Hole Max. (m0)

0.968

Effective Mass of Hole Min. (m0)

0.955

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-SiO2_P6^mmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SiO2_P6^mmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_O-SiO2_P6^mmm.png ../_images/BAND_PDOS_Si-SiO2_P6^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SiO2_P6^mmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SiO2_P6^mmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiO2_P6^mmm.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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