SiP2 - Pmc2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.456

Lattice Constant b (Å)

10.243

Space Group

Pmc2

Formation Energy (eV/f.u.)

-0.2728

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

121.290

7.627

0.000

yy

7.627

19.072

0.000

zz

0.000

0.000

31.423

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008457

-0.003382

0.000000

yy

-0.003382

0.053785

0.000000

zz

0.000000

0.000000

0.031824

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SiP2_Pmc2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

18.592

118.240

6.360

Shear Modulus (N/m)

14.491

31.423

2.168

Poisson’s Ratio

-0.320

0.400

-1.249

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

38.904

18.025

6.360

Shear Modulus (N/m)

31.350

19.835

2.168

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.5171

Band Gap (HSE, eV)

2.2949

Ionization Energy (HSE, eV)

-6.218

Electron Affinity (HSE, eV)

-3.923

Effective Mass of Electron Max. (m0)

366.075

Effective Mass of Electron Min. (m0)

-41.270

Effective Mass of Hole Max. (m0)

1.884

Effective Mass of Hole Min. (m0)

0.786

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SiP2_Pmc2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SiP2_Pmc2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Si-SiP2_Pmc2_1.png ../_images/BAND_PDOS_P-SiP2_Pmc2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SiP2_Pmc2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-SiP2_Pmc2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiP2_Pmc2_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.