SnS2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.700

Lattice Constant b (Å)

3.700

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.1494

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

71.574

17.306

0.000

yy

17.306

71.574

0.000

zz

0.000

0.000

27.134

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014839

-0.003588

0.000000

yy

-0.003588

0.014839

0.000000

zz

0.000000

0.000000

0.036854

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnS2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.390

67.390

1.000

Shear Modulus (N/m)

27.134

27.134

1.000

Poisson’s Ratio

0.242

0.242

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.440

44.440

1.000

Shear Modulus (N/m)

27.134

27.134

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5693

Band Gap (HSE, eV)

2.3965

Ionization Energy (HSE, eV)

-7.457

Electron Affinity (HSE, eV)

-5.058

Effective Mass of Electron Max. (m0)

197.532

Effective Mass of Electron Min. (m0)

-22.660

Effective Mass of Hole Max. (m0)

18.640

Effective Mass of Hole Min. (m0)

0.199

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnS2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnS2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnS2_P-3m1.png ../_images/BAND_PDOS_S-SnS2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnS2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-SnS2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnS2_P-3m1.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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