SnO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.236

Lattice Constant b (Å)

5.604

Space Group

P2

Formation Energy (eV/f.u.)

-4.4560

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

127.083

66.661

0.000

yy

66.661

126.861

0.000

zz

0.000

0.000

45.303

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010863

-0.005708

0.000000

yy

-0.005708

0.010882

0.000000

zz

0.000000

0.000000

0.022074

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

91.894

123.448

1.343

Shear Modulus (N/m)

30.155

45.303

1.502

Poisson’s Ratio

0.362

0.525

1.450

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

96.816

96.816

1.343

Shear Modulus (N/m)

37.729

36.209

1.502

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.5395

Band Gap (HSE, eV)

4.0822

Ionization Energy (HSE, eV)

-9.583

Electron Affinity (HSE, eV)

-5.501

Effective Mass of Electron Max. (m0)

1.441

Effective Mass of Electron Min. (m0)

0.088

Effective Mass of Hole Max. (m0)

16.859

Effective Mass of Hole Min. (m0)

3.588

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_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnO2_P2_1^m.png ../_images/BAND_PDOS_O-SnO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-SnO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnO2_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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