GeP - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Hexagonal

Lattice Constant a (Å)

3.618

Lattice Constant b (Å)

3.618

Space Group

P-6m2

Formation Energy (eV/f.u.)

0.0871

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

129.955

26.432

0.000

yy

26.432

129.955

0.000

zz

0.000

0.000

51.761

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008027

-0.001633

0.000000

yy

-0.001633

0.008027

0.000000

zz

0.000000

0.000000

0.019320

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

124.578

124.579

1.000

Shear Modulus (N/m)

51.761

51.762

1.000

Poisson’s Ratio

0.203

0.203

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

78.194

78.194

1.000

Shear Modulus (N/m)

51.761

51.761

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.4826

Band Gap (HSE, eV)

2.1556

Ionization Energy (HSE, eV)

-6.269

Electron Affinity (HSE, eV)

-4.114

Effective Mass of Electron Max. (m0)

3.838

Effective Mass of Electron Min. (m0)

0.119

Effective Mass of Hole Max. (m0)

3.135

Effective Mass of Hole Min. (m0)

0.428

Location of Valence Band Maximum

[0.125000, 0.125000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeP_P-6m2.png ../_images/BAND_PDOS_P-GeP_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeP_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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