SnO - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Square

Lattice Constant a (Å)

3.797

Lattice Constant b (Å)

3.840

Space Group

Pmmn

Formation Energy (eV/f.u.)

-2.5928

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

48.253

38.882

0.000

yy

38.882

48.253

0.000

zz

0.000

0.000

38.858

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.059094

-0.047618

0.000000

yy

-0.047618

0.059094

0.000000

zz

0.000000

0.000000

0.025735

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnO_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.922

82.156

4.855

Shear Modulus (N/m)

4.686

38.858

8.293

Poisson’s Ratio

0.057

0.806

14.103

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.567

43.568

4.855

Shear Modulus (N/m)

21.772

8.363

8.293

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.0215

Band Gap (HSE, eV)

3.9474

Ionization Energy (HSE, eV)

-6.022

Electron Affinity (HSE, eV)

-2.075

Effective Mass of Electron Max. (m0)

55.735

Effective Mass of Electron Min. (m0)

-3.264

Effective Mass of Hole Max. (m0)

622.928

Effective Mass of Hole Min. (m0)

-69.630

Location of Valence Band Maximum

[0.250000, 0.250000]

Location of Conduction Band Minimum

[0.382353, 0.382353]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnO_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnO_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_O-SnO_Pmmn.png ../_images/BAND_PDOS_Sn-SnO_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnO_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-SnO_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnO_Pmmn.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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