Si3H - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Hexagonal

Lattice Constant a (Å)

3.823

Lattice Constant b (Å)

3.823

Space Group

P-3m1

Formation Energy (eV/f.u.)

0.2143

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

178.486

44.108

0.000

yy

44.108

178.486

0.000

zz

0.000

0.000

67.189

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.005967

-0.001475

0.000000

yy

-0.001475

0.005967

0.000000

zz

0.000000

0.000000

0.014883

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Si3H_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

167.586

167.586

1.000

Shear Modulus (N/m)

67.189

67.189

1.000

Poisson’s Ratio

0.247

0.247

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

111.297

111.297

1.000

Shear Modulus (N/m)

67.189

67.189

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.8622

Band Gap (HSE, eV)

1.5954

Ionization Energy (HSE, eV)

-4.933

Electron Affinity (HSE, eV)

-3.522

Effective Mass of Electron Max. (m0)

0.154

Effective Mass of Electron Min. (m0)

0.152

Effective Mass of Hole Max. (m0)

11.588

Effective Mass of Hole Min. (m0)

-0.382

Location of Valence Band Maximum

[-0.062500, -0.062500]

Location of Conduction Band Minimum

[-0.437500, -0.437500]

3.1 Global Band Structure (PBE)

../_images/3D_band-Si3H_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Si3H_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Si-Si3H_P-3m1.png ../_images/BAND_PDOS_H-Si3H_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Si3H_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Si3H_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Si3H_P-3m1.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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