GaS - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.581

Lattice Constant b (Å)

3.581

Space Group

P-3m1

Formation Energy (eV/f.u.)

-1.2479

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

96.794

23.715

0.000

yy

23.715

96.794

0.000

zz

0.000

0.000

36.540

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010991

-0.002693

0.000000

yy

-0.002693

0.010991

0.000000

zz

0.000000

0.000000

0.027367

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

90.984

90.984

1.000

Shear Modulus (N/m)

36.539

36.540

1.000

Poisson’s Ratio

0.245

0.245

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

60.254

60.255

1.000

Shear Modulus (N/m)

36.540

36.540

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.6108

Band Gap (HSE, eV)

3.3166

Ionization Energy (HSE, eV)

-6.784

Electron Affinity (HSE, eV)

-3.476

Effective Mass of Electron Max. (m0)

2.184

Effective Mass of Electron Min. (m0)

0.193

Effective Mass of Hole Max. (m0)

1.254

Effective Mass of Hole Min. (m0)

1.247

Location of Valence Band Maximum

[-0.100000, -0.100000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ga-GaS_P-3m1.png ../_images/BAND_PDOS_S-GaS_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GaS_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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