SnO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Square

Lattice Constant a (Å)

3.818

Lattice Constant b (Å)

3.818

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-2.5952

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

48.140

38.957

0.000

yy

38.957

48.140

0.000

zz

0.000

0.000

38.959

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.060189

-0.048708

0.000000

yy

-0.048708

0.060189

0.000000

zz

0.000000

0.000000

0.025668

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.614

82.252

4.951

Shear Modulus (N/m)

4.591

38.959

8.485

Poisson’s Ratio

0.056

0.809

14.548

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.549

43.548

4.951

Shear Modulus (N/m)

21.775

8.215

8.485

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.0241

Band Gap (HSE, eV)

3.9502

Ionization Energy (HSE, eV)

-5.997

Electron Affinity (HSE, eV)

-2.047

Effective Mass of Electron Max. (m0)

5.998

Effective Mass of Electron Min. (m0)

0.048

Effective Mass of Hole Max. (m0)

18.770

Effective Mass of Hole Min. (m0)

1.556

Location of Valence Band Maximum

[0.176471, 0.176471]

Location of Conduction Band Minimum

[0.382353, 0.382353]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnO_P4^nmm.png ../_images/BAND_PDOS_O-SnO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SnO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnO_P4^nmm.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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