BiOF - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

4.002

Lattice Constant b (Å)

4.002

Space Group

P-3m1

Formation Energy (eV/f.u.)

-6.0053

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

90.385

22.442

0.000

yy

22.442

90.385

0.000

zz

0.000

0.000

33.971

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011791

-0.002928

0.000000

yy

-0.002928

0.011791

0.000000

zz

0.000000

0.000000

0.029437

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BiOF_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

84.812

84.813

1.000

Shear Modulus (N/m)

33.971

33.972

1.000

Poisson’s Ratio

0.248

0.248

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

56.413

56.413

1.000

Shear Modulus (N/m)

33.971

33.971

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.4244

Band Gap (HSE, eV)

4.6860

Ionization Energy (HSE, eV)

-7.353

Electron Affinity (HSE, eV)

-2.667

Effective Mass of Electron Max. (m0)

6.982

Effective Mass of Electron Min. (m0)

0.395

Effective Mass of Hole Max. (m0)

3.543

Effective Mass of Hole Min. (m0)

1.942

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-BiOF_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BiOF_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Bi-BiOF_P-3m1.png ../_images/BAND_PDOS_O-BiOF_P-3m1.png ../_images/BAND_PDOS_F-BiOF_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BiOF_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-BiOF_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BiOF_P-3m1.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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