SnSe2 - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.864

Lattice Constant b (Å)

6.689

Space Group

P2

Formation Energy (eV/f.u.)

-1.0162

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

64.674

15.898

0.000

yy

15.898

64.993

0.000

zz

0.000

0.000

24.487

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016451

-0.004024

0.000000

yy

-0.004024

0.016371

0.000000

zz

0.000000

0.000000

0.040838

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnSe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

60.785

61.085

1.005

Shear Modulus (N/m)

24.468

24.487

1.001

Poisson’s Ratio

0.245

0.246

1.005

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.366

40.365

1.005

Shear Modulus (N/m)

24.477

24.477

1.001

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7699

Band Gap (HSE, eV)

1.4211

Ionization Energy (HSE, eV)

-6.601

Electron Affinity (HSE, eV)

-5.180

Effective Mass of Electron Max. (m0)

0.945

Effective Mass of Electron Min. (m0)

0.245

Effective Mass of Hole Max. (m0)

7.440

Effective Mass of Hole Min. (m0)

0.828

Location of Valence Band Maximum

[0.115385, 0.115385]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnSe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnSe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnSe2_P2_1^m.png ../_images/BAND_PDOS_Se-SnSe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnSe2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-SnSe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnSe2_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.