GeSe - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB

Crystal System

Rectangular

Lattice Constant a (Å)

3.934

Lattice Constant b (Å)

4.240

Space Group

Pmn2

Formation Energy (eV/f.u.)

-0.2557

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

50.317

19.342

0.000

yy

19.342

15.721

0.000

zz

0.000

0.000

23.603

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.037707

-0.046393

0.000000

yy

-0.046393

0.120687

0.000000

zz

0.000000

0.000000

0.042367

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GeSe_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

8.286

53.325

6.436

Shear Modulus (N/m)

3.981

23.603

5.929

Poisson’s Ratio

-0.228

1.230

-5.393

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.180

15.242

6.436

Shear Modulus (N/m)

15.221

6.813

5.929

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.6402

Band Gap (HSE, eV)

1.5826

Ionization Energy (HSE, eV)

-4.809

Electron Affinity (HSE, eV)

-3.226

Effective Mass of Electron Max. (m0)

44.815

Effective Mass of Electron Min. (m0)

-1.235

Effective Mass of Hole Max. (m0)

0.323

Effective Mass of Hole Min. (m0)

0.140

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-GeSe_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GeSe_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeSe_Pmn2_1.png ../_images/BAND_PDOS_Se-GeSe_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GeSe_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-GeSe_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeSe_Pmn2_1.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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