SnS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.702

Lattice Constant b (Å)

6.409

Space Group

P2

Formation Energy (eV/f.u.)

-1.1495

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

72.109

17.706

0.000

yy

17.706

72.068

0.000

zz

0.000

0.000

27.365

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014758

-0.003626

0.000000

yy

-0.003626

0.014767

0.000000

zz

0.000000

0.000000

0.036543

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.720

68.009

1.004

Shear Modulus (N/m)

27.191

27.365

1.006

Poisson’s Ratio

0.243

0.246

1.013

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.897

44.897

1.004

Shear Modulus (N/m)

27.278

27.278

1.006

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5700

Band Gap (HSE, eV)

2.3982

Ionization Energy (HSE, eV)

-7.452

Electron Affinity (HSE, eV)

-5.054

Effective Mass of Electron Max. (m0)

1.584

Effective Mass of Electron Min. (m0)

0.306

Effective Mass of Hole Max. (m0)

2.559

Effective Mass of Hole Min. (m0)

0.847

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-SnS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnS2_P2_1^m.png ../_images/BAND_PDOS_S-SnS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-SnS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnS2_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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