GeAs - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.755

Lattice Constant b (Å)

3.755

Space Group

P-6m2

Formation Energy (eV/f.u.)

0.1356

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

110.130

24.881

0.000

yy

24.881

110.130

0.000

zz

0.000

0.000

42.625

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009569

-0.002162

0.000000

yy

-0.002162

0.009569

0.000000

zz

0.000000

0.000000

0.023460

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

104.509

104.510

1.000

Shear Modulus (N/m)

42.624

42.625

1.000

Poisson’s Ratio

0.226

0.226

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.505

67.505

1.000

Shear Modulus (N/m)

42.625

42.625

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1845

Band Gap (HSE, eV)

1.6379

Ionization Energy (HSE, eV)

-5.572

Electron Affinity (HSE, eV)

-3.934

Effective Mass of Electron Max. (m0)

0.121

Effective Mass of Electron Min. (m0)

0.121

Effective Mass of Hole Max. (m0)

3.366

Effective Mass of Hole Min. (m0)

0.583

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-GeAs_P-6m2.png ../_images/BAND_PDOS_Ge-GeAs_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeAs_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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