BiBrO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.949

Lattice Constant b (Å)

3.949

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-2.7049

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

85.092

34.877

0.000

yy

34.877

85.092

0.000

zz

0.000

0.000

38.151

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014125

-0.005789

0.000000

yy

-0.005789

0.014125

0.000000

zz

0.000000

0.000000

0.026212

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BiBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

70.797

93.278

1.318

Shear Modulus (N/m)

25.107

38.151

1.520

Poisson’s Ratio

0.222

0.410

1.842

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.984

59.984

1.318

Shear Modulus (N/m)

31.629

30.285

1.520

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.4263

Band Gap (HSE, eV)

3.3577

Ionization Energy (HSE, eV)

-8.100

Electron Affinity (HSE, eV)

-4.742

Effective Mass of Electron Max. (m0)

61.074

Effective Mass of Electron Min. (m0)

-2.252

Effective Mass of Hole Max. (m0)

1.027

Effective Mass of Hole Min. (m0)

0.552

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-BiBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BiBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-BiBrO_P4^nmm.png ../_images/BAND_PDOS_Br-BiBrO_P4^nmm.png ../_images/BAND_PDOS_O-BiBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BiBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-BiBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BiBrO_P4^nmm.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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