SnAs - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.995

Lattice Constant b (Å)

3.995

Space Group

P-6m2

Formation Energy (eV/f.u.)

0.0851

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

81.987

19.022

0.000

yy

19.022

81.987

0.000

zz

0.000

0.000

31.482

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012891

-0.002991

0.000000

yy

-0.002991

0.012891

0.000000

zz

0.000000

0.000000

0.031764

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnAs_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

77.573

77.574

1.000

Shear Modulus (N/m)

31.482

31.483

1.000

Poisson’s Ratio

0.232

0.232

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.504

50.504

1.000

Shear Modulus (N/m)

31.482

31.482

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1606

Band Gap (HSE, eV)

1.6963

Ionization Energy (HSE, eV)

-5.555

Electron Affinity (HSE, eV)

-3.858

Effective Mass of Electron Max. (m0)

0.140

Effective Mass of Electron Min. (m0)

0.139

Effective Mass of Hole Max. (m0)

1.504

Effective Mass of Hole Min. (m0)

0.785

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-SnAs_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnAs_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-SnAs_P-6m2.png ../_images/BAND_PDOS_Sn-SnAs_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnAs_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-SnAs_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnAs_P-6m2.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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