SiSb - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.971

Lattice Constant b (Å)

3.971

Space Group

P-6m2

Formation Energy (eV/f.u.)

0.4716

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

94.769

22.421

0.000

yy

22.421

94.769

0.000

zz

0.000

0.000

36.174

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011178

-0.002644

0.000000

yy

-0.002644

0.011178

0.000000

zz

0.000000

0.000000

0.027644

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

89.465

89.465

1.000

Shear Modulus (N/m)

36.174

36.174

1.000

Poisson’s Ratio

0.237

0.237

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.595

58.595

1.000

Shear Modulus (N/m)

36.174

36.174

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1630

Band Gap (HSE, eV)

1.6422

Ionization Energy (HSE, eV)

-5.149

Electron Affinity (HSE, eV)

-3.507

Effective Mass of Electron Max. (m0)

0.162

Effective Mass of Electron Min. (m0)

0.159

Effective Mass of Hole Max. (m0)

3.379

Effective Mass of Hole Min. (m0)

0.391

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-SiSb_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sb-SiSb_P-6m2.png ../_images/BAND_PDOS_Si-SiSb_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiSb_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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