LuSBr - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.947

Lattice Constant b (Å)

5.273

Space Group

Pmmn

Formation Energy (eV/f.u.)

-5.7963

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

60.691

7.200

0.000

yy

7.200

100.884

0.000

zz

0.000

0.000

26.457

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016618

-0.001186

0.000000

yy

-0.001186

0.009997

0.000000

zz

0.000000

0.000000

0.037797

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-LuSBr_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.688

100.030

1.676

Shear Modulus (N/m)

26.457

34.499

1.304

Poisson’s Ratio

0.071

0.224

3.134

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.994

41.250

1.676

Shear Modulus (N/m)

31.625

29.947

1.304

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.6303

Band Gap (HSE, eV)

4.0711

Ionization Energy (HSE, eV)

-7.600

Electron Affinity (HSE, eV)

-3.529

Effective Mass of Electron Max. (m0)

1.411

Effective Mass of Electron Min. (m0)

0.307

Effective Mass of Hole Max. (m0)

83.823

Effective Mass of Hole Min. (m0)

-1.043

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-LuSBr_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-LuSBr_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Lu-LuSBr_Pmmn.png ../_images/BAND_PDOS_S-LuSBr_Pmmn.png ../_images/BAND_PDOS_Br-LuSBr_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-LuSBr_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-LuSBr_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-LuSBr_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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