SnO2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.235

Lattice Constant b (Å)

3.235

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.4560

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

126.878

36.256

0.000

yy

36.256

126.878

0.000

zz

0.000

0.000

45.311

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008582

-0.002452

0.000000

yy

-0.002452

0.008582

0.000000

zz

0.000000

0.000000

0.022070

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnO2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

116.518

116.518

1.000

Shear Modulus (N/m)

45.311

45.311

1.000

Poisson’s Ratio

0.286

0.286

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.567

81.567

1.000

Shear Modulus (N/m)

45.311

45.311

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.5420

Band Gap (HSE, eV)

4.0851

Ionization Energy (HSE, eV)

-9.589

Electron Affinity (HSE, eV)

-5.506

Effective Mass of Electron Max. (m0)

1.521

Effective Mass of Electron Min. (m0)

0.988

Effective Mass of Hole Max. (m0)

0.448

Effective Mass of Hole Min. (m0)

0.444

Location of Valence Band Maximum

[0.250000, 0.250000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnO2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnO2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnO2_P-3m1.png ../_images/BAND_PDOS_O-SnO2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnO2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-SnO2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnO2_P-3m1.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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