SnP2S6 - P312

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C6

Crystal System

Hexagonal

Lattice Constant a (Å)

6.066

Lattice Constant b (Å)

6.066

Space Group

P312

Formation Energy (eV/f.u.)

-2.3649

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

52.618

12.734

0.000

yy

12.734

52.618

0.000

zz

0.000

0.000

19.942

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.020187

-0.004885

0.000000

yy

-0.004885

0.020187

0.000000

zz

0.000000

0.000000

0.050145

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnP2S6_P312.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

49.536

49.536

1.000

Shear Modulus (N/m)

19.942

19.942

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)

32.676

32.676

1.000

Shear Modulus (N/m)

19.942

19.942

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3215

Band Gap (HSE, eV)

2.2432

Ionization Energy (HSE, eV)

-6.949

Electron Affinity (HSE, eV)

-4.705

Effective Mass of Electron Max. (m0)

0.932

Effective Mass of Electron Min. (m0)

0.856

Effective Mass of Hole Max. (m0)

4.894

Effective Mass of Hole Min. (m0)

2.677

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnP2S6_P312.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnP2S6_P312.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-SnP2S6_P312.png ../_images/BAND_PDOS_S-SnP2S6_P312.png ../_images/BAND_PDOS_Sn-SnP2S6_P312.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnP2S6_P312.png

4. Optical Spectrums (HSE)

../_images/Optical-SnP2S6_P312.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnP2S6_P312.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.