IrBr3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

6.395

Lattice Constant b (Å)

11.075

Space Group

C2/m

Formation Energy (eV/f.u.)

1.3116

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

39.334

13.665

0.000

yy

13.665

38.958

0.000

zz

0.000

0.000

12.549

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028951

-0.010155

0.000000

yy

-0.010155

0.029231

0.000000

zz

0.000000

0.000000

0.079688

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-IrBr3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.006

34.541

1.016

Shear Modulus (N/m)

12.549

12.740

1.015

Poisson’s Ratio

0.347

0.356

1.024

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.405

26.405

1.016

Shear Modulus (N/m)

12.645

12.644

1.015

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.7123

Band Gap (HSE, eV)

3.1709

Ionization Energy (HSE, eV)

-6.768

Electron Affinity (HSE, eV)

-3.672

Effective Mass of Electron Max. (m0)

122.456

Effective Mass of Electron Min. (m0)

-5.215

Effective Mass of Hole Max. (m0)

25.948

Effective Mass of Hole Min. (m0)

1.223

Location of Valence Band Maximum

[0.375000, 0.375000]

Location of Conduction Band Minimum

[0.125000, 0.125000]

3.1 Global Band Structure (PBE)

../_images/3D_band-IrBr3_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-IrBr3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ir-IrBr3_C2^m.png ../_images/BAND_PDOS_Br-IrBr3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-IrBr3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-IrBr3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-IrBr3_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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