GaSe - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.743

Lattice Constant b (Å)

3.743

Space Group

P-6m2

Formation Energy (eV/f.u.)

-1.0811

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

81.782

20.290

0.000

yy

20.290

81.782

0.000

zz

0.000

0.000

30.746

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.013030

-0.003233

0.000000

yy

-0.003233

0.013030

0.000000

zz

0.000000

0.000000

0.032525

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

76.748

76.748

1.000

Shear Modulus (N/m)

30.746

30.746

1.000

Poisson’s Ratio

0.248

0.248

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

51.036

51.036

1.000

Shear Modulus (N/m)

30.746

30.746

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.2069

Band Gap (HSE, eV)

2.7498

Ionization Energy (HSE, eV)

-6.384

Electron Affinity (HSE, eV)

-3.638

Effective Mass of Electron Max. (m0)

5.002

Effective Mass of Electron Min. (m0)

0.484

Effective Mass of Hole Max. (m0)

0.890

Effective Mass of Hole Min. (m0)

0.888

Location of Valence Band Maximum

[0.125000, 0.125000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ga-GaSe_P-6m2.png ../_images/BAND_PDOS_Se-GaSe_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GaSe_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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