DySBr - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

4.069

Lattice Constant b (Å)

5.363

Space Group

Pmmn

Formation Energy (eV/f.u.)

-5.8577

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

56.620

10.567

0.000

yy

10.567

75.077

0.000

zz

0.000

0.000

17.164

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018138

-0.002553

0.000000

yy

-0.002553

0.013679

0.000000

zz

0.000000

0.000000

0.058261

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-DySBr_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

46.563

73.105

1.570

Shear Modulus (N/m)

17.164

27.083

1.578

Poisson’s Ratio

0.141

0.374

2.655

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

38.208

37.437

1.570

Shear Modulus (N/m)

22.402

21.012

1.578

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.5521

Band Gap (HSE, eV)

3.9412

Ionization Energy (HSE, eV)

-7.554

Electron Affinity (HSE, eV)

-3.613

Effective Mass of Electron Max. (m0)

1.916

Effective Mass of Electron Min. (m0)

0.348

Effective Mass of Hole Max. (m0)

2.230

Effective Mass of Hole Min. (m0)

1.387

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-DySBr_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-DySBr_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Dy-DySBr_Pmmn.png ../_images/BAND_PDOS_S-DySBr_Pmmn.png ../_images/BAND_PDOS_Br-DySBr_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-DySBr_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-DySBr_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-DySBr_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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