InBrO - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.680

Lattice Constant b (Å)

4.138

Space Group

Pmmn

Formation Energy (eV/f.u.)

-2.7695

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

102.161

30.011

0.000

yy

30.011

71.041

0.000

zz

0.000

0.000

37.703

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011175

-0.004721

0.000000

yy

-0.004721

0.016071

0.000000

zz

0.000000

0.000000

0.026523

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-InBrO_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

62.225

95.307

1.532

Shear Modulus (N/m)

27.257

37.703

1.383

Poisson’s Ratio

0.194

0.422

2.175

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

58.306

56.167

1.532

Shear Modulus (N/m)

32.999

31.640

1.383

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.4221

Band Gap (HSE, eV)

3.4807

Ionization Energy (HSE, eV)

-8.083

Electron Affinity (HSE, eV)

-4.602

Effective Mass of Electron Max. (m0)

2.204

Effective Mass of Electron Min. (m0)

0.147

Effective Mass of Hole Max. (m0)

38.200

Effective Mass of Hole Min. (m0)

-1.505

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-InBrO_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-InBrO_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_In-InBrO_Pmmn.png ../_images/BAND_PDOS_Br-InBrO_Pmmn.png ../_images/BAND_PDOS_O-InBrO_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-InBrO_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-InBrO_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-InBrO_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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