SnSe2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.863

Lattice Constant b (Å)

3.863

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.0160

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

65.041

15.960

0.000

yy

15.960

65.041

0.000

zz

0.000

0.000

24.540

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016360

-0.004014

0.000000

yy

-0.004014

0.016360

0.000000

zz

0.000000

0.000000

0.040750

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnSe2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

61.124

61.125

1.000

Shear Modulus (N/m)

24.540

24.540

1.000

Poisson’s Ratio

0.245

0.245

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.501

40.500

1.000

Shear Modulus (N/m)

24.540

24.540

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7686

Band Gap (HSE, eV)

1.4195

Ionization Energy (HSE, eV)

-6.548

Electron Affinity (HSE, eV)

-5.192

Effective Mass of Electron Max. (m0)

8.525

Effective Mass of Electron Min. (m0)

0.066

Effective Mass of Hole Max. (m0)

14.749

Effective Mass of Hole Min. (m0)

0.108

Location of Valence Band Maximum

[0.125000, 0.125000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnSe2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnSe2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnSe2_P-3m1.png ../_images/BAND_PDOS_Se-SnSe2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnSe2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-SnSe2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnSe2_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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