IrCl3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

6.105

Lattice Constant b (Å)

10.579

Space Group

C2/m

Formation Energy (eV/f.u.)

-0.0997

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

44.104

16.258

0.000

yy

16.258

44.212

0.000

zz

0.000

0.000

13.865

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.026229

-0.009645

0.000000

yy

-0.009645

0.026165

0.000000

zz

0.000000

0.000000

0.072124

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-IrCl3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

38.009

38.219

1.006

Shear Modulus (N/m)

13.865

13.950

1.006

Poisson’s Ratio

0.368

0.371

1.008

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

30.208

30.208

1.006

Shear Modulus (N/m)

13.908

13.907

1.006

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.9913

Band Gap (HSE, eV)

3.6354

Ionization Energy (HSE, eV)

-7.278

Electron Affinity (HSE, eV)

-3.708

Effective Mass of Electron Max. (m0)

6.880

Effective Mass of Electron Min. (m0)

3.101

Effective Mass of Hole Max. (m0)

3.394

Effective Mass of Hole Min. (m0)

1.812

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-IrCl3_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-IrCl3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ir-IrCl3_C2^m.png ../_images/BAND_PDOS_Cl-IrCl3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-IrCl3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-IrCl3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-IrCl3_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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