ScBrO - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.576

Lattice Constant b (Å)

3.991

Space Group

Pmmn

Formation Energy (eV/f.u.)

-7.8532

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

115.971

29.221

0.000

yy

29.221

97.316

0.000

zz

0.000

0.000

47.827

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009329

-0.002801

0.000000

yy

-0.002801

0.011117

0.000000

zz

0.000000

0.000000

0.020909

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ScBrO_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

89.953

113.863

1.266

Shear Modulus (N/m)

38.391

47.827

1.246

Poisson’s Ratio

0.169

0.300

1.776

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.932

67.370

1.266

Shear Modulus (N/m)

43.269

42.593

1.246

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.2573

Band Gap (HSE, eV)

4.7769

Ionization Energy (HSE, eV)

-8.149

Electron Affinity (HSE, eV)

-3.372

Effective Mass of Electron Max. (m0)

16.175

Effective Mass of Electron Min. (m0)

0.185

Effective Mass of Hole Max. (m0)

13.152

Effective Mass of Hole Min. (m0)

0.310

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ScBrO_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ScBrO_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sc-ScBrO_Pmmn.png ../_images/BAND_PDOS_Br-ScBrO_Pmmn.png ../_images/BAND_PDOS_O-ScBrO_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ScBrO_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-ScBrO_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ScBrO_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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