SnSe - Pmn2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Square

Lattice Constant a (Å)

4.233

Lattice Constant b (Å)

4.369

Space Group

Pmn2

Formation Energy (eV/f.u.)

-0.7221

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

39.759

17.175

0.000

yy

17.175

39.759

0.000

zz

0.000

0.000

19.324

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.030922

-0.013357

0.000000

yy

-0.013357

0.030922

0.000000

zz

0.000000

0.000000

0.051749

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SnSe_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

32.340

46.042

1.424

Shear Modulus (N/m)

11.292

19.324

1.711

Poisson’s Ratio

0.191

0.432

2.258

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.467

28.467

1.424

Shear Modulus (N/m)

15.308

14.254

1.711

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9894

Band Gap (HSE, eV)

1.3693

Ionization Energy (HSE, eV)

-4.625

Electron Affinity (HSE, eV)

-3.256

Effective Mass of Electron Max. (m0)

0.200

Effective Mass of Electron Min. (m0)

0.138

Effective Mass of Hole Max. (m0)

0.192

Effective Mass of Hole Min. (m0)

0.119

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.433333, 0.433333]

3.1 Global Band Structure (PBE)

../_images/3D_band-SnSe_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SnSe_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sn-SnSe_Pmn2_1.png ../_images/BAND_PDOS_Se-SnSe_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SnSe_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-SnSe_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SnSe_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.

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.