GeS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.445

Lattice Constant b (Å)

5.963

Space Group

P2

Formation Energy (eV/f.u.)

-0.5181

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

87.722

23.226

0.000

yy

23.226

87.614

0.000

zz

0.000

0.000

32.194

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012260

-0.003250

0.000000

yy

-0.003250

0.012275

0.000000

zz

0.000000

0.000000

0.031062

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GeS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

81.457

81.565

1.001

Shear Modulus (N/m)

32.194

32.221

1.001

Poisson’s Ratio

0.265

0.265

1.002

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.447

55.447

1.001

Shear Modulus (N/m)

32.208

32.207

1.001

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7324

Band Gap (HSE, eV)

1.5017

Ionization Energy (HSE, eV)

-7.042

Electron Affinity (HSE, eV)

-5.541

Effective Mass of Electron Max. (m0)

1.145

Effective Mass of Electron Min. (m0)

0.225

Effective Mass of Hole Max. (m0)

1.236

Effective Mass of Hole Min. (m0)

0.423

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-GeS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GeS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeS2_P2_1^m.png ../_images/BAND_PDOS_S-GeS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GeS2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-GeS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeS2_P2_1^m.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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