SiP - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.516

Lattice Constant b (Å)

3.516

Space Group

P-6m2

Formation Energy (eV/f.u.)

-0.2218

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

143.412

28.527

0.000

yy

28.527

143.412

0.000

zz

0.000

0.000

57.443

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007260

-0.001444

0.000000

yy

-0.001444

0.007260

0.000000

zz

0.000000

0.000000

0.017409

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SiP_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

137.738

137.738

1.000

Shear Modulus (N/m)

57.442

57.443

1.000

Poisson’s Ratio

0.199

0.199

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

85.970

85.969

1.000

Shear Modulus (N/m)

57.443

57.443

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5074

Band Gap (HSE, eV)

2.2145

Ionization Energy (HSE, eV)

-6.449

Electron Affinity (HSE, eV)

-4.235

Effective Mass of Electron Max. (m0)

215.652

Effective Mass of Electron Min. (m0)

-26.047

Effective Mass of Hole Max. (m0)

12.716

Effective Mass of Hole Min. (m0)

-0.816

Location of Valence Band Maximum

[0.071429, 0.071429]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SiP_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SiP_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_P-SiP_P-6m2.png ../_images/BAND_PDOS_Si-SiP_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SiP_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-SiP_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiP_P-6m2.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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