InBr3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Hexagonal

Lattice Constant a (Å)

6.681

Lattice Constant b (Å)

6.678

Space Group

C2/m

Formation Energy (eV/f.u.)

-2.6772

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

24.703

8.686

0.000

yy

8.686

24.703

0.000

zz

0.000

0.000

8.008

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.046192

-0.016242

0.000000

yy

-0.016242

0.046192

0.000000

zz

0.000000

0.000000

0.124875

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-InBr3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

21.648

21.649

1.000

Shear Modulus (N/m)

8.008

8.008

1.000

Poisson’s Ratio

0.352

0.352

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.694

16.695

1.000

Shear Modulus (N/m)

8.008

8.008

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.9123

Band Gap (HSE, eV)

4.0592

Ionization Energy (HSE, eV)

Electron Affinity (HSE, eV)

Effective Mass of Electron Max. (m0)

1.025

Effective Mass of Electron Min. (m0)

0.572

Effective Mass of Hole Max. (m0)

14.053

Effective Mass of Hole Min. (m0)

1.063

Location of Valence Band Maximum

[0.181818, 0.181818]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-InBr3_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-InBr3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-InBr3_C2^m.png ../_images/BAND_PDOS_In-InBr3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-InBr3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-InBr3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-InBr3_C2^m.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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