GaS - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.571

Lattice Constant b (Å)

3.571

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.2607

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

99.370

24.825

0.000

yy

24.825

99.370

0.000

zz

0.000

0.000

37.273

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010733

-0.002681

0.000000

yy

-0.002681

0.010733

0.000000

zz

0.000000

0.000000

0.026829

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

93.168

93.169

1.000

Shear Modulus (N/m)

37.272

37.273

1.000

Poisson’s Ratio

0.250

0.250

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

62.098

62.097

1.000

Shear Modulus (N/m)

37.273

37.273

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.5871

Band Gap (HSE, eV)

3.2909

Ionization Energy (HSE, eV)

-6.814

Electron Affinity (HSE, eV)

-3.508

Effective Mass of Electron Max. (m0)

56.873

Effective Mass of Electron Min. (m0)

-3.463

Effective Mass of Hole Max. (m0)

6.128

Effective Mass of Hole Min. (m0)

0.344

Location of Valence Band Maximum

[-0.100000, -0.100000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ga-GaS_P-6m2.png ../_images/BAND_PDOS_S-GaS_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GaS_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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