DySI - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

4.192

Lattice Constant b (Å)

5.354

Space Group

Pmmn

Formation Energy (eV/f.u.)

-5.1276

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

52.939

11.022

0.000

yy

11.022

69.154

0.000

zz

0.000

0.000

17.534

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.019538

-0.003114

0.000000

yy

-0.003114

0.014957

0.000000

zz

0.000000

0.000000

0.057032

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-DySI_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

46.197

66.859

1.447

Shear Modulus (N/m)

17.534

24.556

1.400

Poisson’s Ratio

0.159

0.340

2.132

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

36.034

35.377

1.447

Shear Modulus (N/m)

21.273

20.459

1.400

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.9039

Band Gap (HSE, eV)

3.7390

Ionization Energy (HSE, eV)

-7.319

Electron Affinity (HSE, eV)

-3.580

Effective Mass of Electron Max. (m0)

1.899

Effective Mass of Electron Min. (m0)

0.303

Effective Mass of Hole Max. (m0)

2.272

Effective Mass of Hole Min. (m0)

1.229

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-DySI_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-DySI_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Dy-DySI_Pmmn.png ../_images/BAND_PDOS_S-DySI_Pmmn.png ../_images/BAND_PDOS_I-DySI_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-DySI_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-DySI_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-DySI_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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