ErSeI - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

4.195

Lattice Constant b (Å)

5.613

Space Group

Pmmn

Formation Energy (eV/f.u.)

-4.6354

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

35.982

5.007

0.000

yy

5.007

87.965

0.000

zz

0.000

0.000

20.442

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028014

-0.001595

0.000000

yy

-0.001595

0.011459

0.000000

zz

0.000000

0.000000

0.048919

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ErSeI_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

35.697

87.268

2.445

Shear Modulus (N/m)

20.442

23.440

1.147

Poisson’s Ratio

0.057

0.165

2.900

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.490

27.561

2.445

Shear Modulus (N/m)

24.463

21.839

1.147

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.4711

Band Gap (HSE, eV)

3.2575

Ionization Energy (HSE, eV)

-6.935

Electron Affinity (HSE, eV)

-3.678

Effective Mass of Electron Max. (m0)

1.503

Effective Mass of Electron Min. (m0)

0.260

Effective Mass of Hole Max. (m0)

8.273

Effective Mass of Hole Min. (m0)

0.557

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-ErSeI_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ErSeI_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Er-ErSeI_Pmmn.png ../_images/BAND_PDOS_Se-ErSeI_Pmmn.png ../_images/BAND_PDOS_I-ErSeI_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ErSeI_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-ErSeI_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ErSeI_Pmmn.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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