GeI2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.191

Lattice Constant b (Å)

4.191

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.7655

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

28.629

6.972

0.000

yy

6.972

28.629

0.000

zz

0.000

0.000

10.828

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.037132

-0.009043

0.000000

yy

-0.009043

0.037132

0.000000

zz

0.000000

0.000000

0.092353

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GeI2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.930

26.931

1.000

Shear Modulus (N/m)

10.828

10.829

1.000

Poisson’s Ratio

0.244

0.244

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

17.800

17.801

1.000

Shear Modulus (N/m)

10.828

10.828

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.1656

Band Gap (HSE, eV)

2.8498

Ionization Energy (HSE, eV)

-6.236

Electron Affinity (HSE, eV)

-3.393

Effective Mass of Electron Max. (m0)

3.325

Effective Mass of Electron Min. (m0)

0.454

Effective Mass of Hole Max. (m0)

0.183

Effective Mass of Hole Min. (m0)

0.182

Location of Valence Band Maximum

[0.142857, 0.142857]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-GeI2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GeI2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeI2_P-3m1.png ../_images/BAND_PDOS_I-GeI2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GeI2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-GeI2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeI2_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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