SnS - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Rectangular

Lattice Constant a (Å)

4.025

Lattice Constant b (Å)

4.288

Space Group

Pmn2

Formation Energy (eV/f.u.)

-0.7980

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

41.331

17.699

0.000

yy

17.699

13.619

0.000

zz

0.000

0.000

18.390

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.054556

-0.070900

0.000000

yy

-0.070900

0.165568

0.000000

zz

0.000000

0.000000

0.054377

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnS_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

6.040

43.181

7.149

Shear Modulus (N/m)

2.763

18.390

6.656

Poisson’s Ratio

-0.189

1.300

-6.858

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

22.587

12.768

7.149

Shear Modulus (N/m)

11.639

4.804

6.656

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.6240

Band Gap (HSE, eV)

2.0706

Ionization Energy (HSE, eV)

-5.021

Electron Affinity (HSE, eV)

-2.951

Effective Mass of Electron Max. (m0)

1.225

Effective Mass of Electron Min. (m0)

0.996

Effective Mass of Hole Max. (m0)

0.442

Effective Mass of Hole Min. (m0)

0.189

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.406250, 0.406250]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnS_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnS_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnS_Pmn2_1.png ../_images/BAND_PDOS_S-SnS_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnS_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-SnS_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnS_Pmn2_1.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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